Chemical Components in the PDB

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Q4Q : Summary

Code

Q4Q

One-letter code

X

Molecule name

N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
OpenEye OEToolkits 1.9.2 N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide

Formula

C14 H24 N2 O2 S

Formal charge

0

Molecular weight

284.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C
SMILES CACTVS 3.385 CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1
SMILES OpenEye OEToolkits 1.9.2 CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C
Canonical SMILES CACTVS 3.385 CCN(CC)CCN[S](=O)(=O)Cc1ccc(C)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C

IUPAC InChI

InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3

IUPAC InChI key

LLYDBPSCQPGQNQ-UHFFFAOYSA-N
Q4Q

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-24

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned