4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide

C18H20ClN3O2S — CID 92669845

IUPAC4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide
SMILESCN(CCC#N)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClN3O2S/c1-22(13-5-12-20)18(15-6-3-2-4-7-15)14-21-25(23,24)17-10-8-16(19)9-11-17/h2-4,6-11,18,21H,5,13-14H2,1H3/t18-/m1/s1
InChIKeyQDVCJEFLQYALKS-GOSISDBHSA-N
MW377.90 g/mol
LogP3.21
Rot. Bonds8

About 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide

4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide (PubChem CID 92669845) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide
PubChem CID92669845
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide
SMILESCN(CCC#N)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H20ClN3O2S/c1-22(13-5-12-20)18(15-6-3-2-4-7-15)14-21-25(23,24)17-10-8-16(19)9-11-17/h2-4,6-11,18,21H,5,13-14H2,1H3/t18-/m1/s1
InChIKeyQDVCJEFLQYALKS-GOSISDBHSA-N
XLogP3.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
6-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-sulfonamide
CID 110301918
4-chloro-N-[(2R)-2-[2-methoxyethyl(thiophen-2-ylmethyl)amino]-2-phenylethyl]benzenesulfonamide
CID 92701824
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
4-chloro-N-[(2S)-2-chloro-2-cyanoethyl]benzenesulfonamide
CID 1210342
4-chloro-N-[(2R)-2-phenyl-2-(2-phenylhydrazinyl)ethyl]benzenesulfonamide
CID 51567307
N-[2-phenyl-2-(N,2,6-trimethylanilino)ethyl]benzenesulfonamide
CID 23604904

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide (CID 92669845) is 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide is CN(CCC#N)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide?
The InChIKey is QDVCJEFLQYALKS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-22(13-5-12-20)18(15-6-3-2-4-7-15)14-21-25(23,24)17-10-8-16(19)9-11-17/h2-4,6-11,18,21H,5,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide has a molecular weight of 377.90 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-[2-cyanoethyl(methyl)amino]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 92669845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).