N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide

C34H29N3O2S — CID 134972774

IUPACN-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide
SMILESN#C[C@@](NC(c1ccccc1)c1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N3O2S/c35-26-34(30-22-12-4-13-23-30,36-32(27-16-6-1-7-17-27)28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)37-40(38,39)31-24-14-5-15-25-31/h1-25,32-33,36-37H/t33-,34+/m0/s1
InChIKeyCNAYEBVNORZREX-SZAHLOSFSA-N
MW543.69 g/mol
LogP6.50
Rot. Bonds10

About N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide

N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide (PubChem CID 134972774) has the molecular formula C34H29N3O2S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide
PubChem CID134972774
Molecular FormulaC34H29N3O2S
Molecular Weight543.69 g/mol
Exact Mass543.20
IUPAC NameN-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide
SMILESN#C[C@@](NC(c1ccccc1)c1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N3O2S/c35-26-34(30-22-12-4-13-23-30,36-32(27-16-6-1-7-17-27)28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)37-40(38,39)31-24-14-5-15-25-31/h1-25,32-33,36-37H/t33-,34+/m0/s1
InChIKeyCNAYEBVNORZREX-SZAHLOSFSA-N
XLogP6.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
N-(2,2-dimethyl-1-phenylbut-3-enyl)benzenesulfonamide
CID 15880370
N-[(1S)-2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 1252396
N-[(1S)-2,2,2-trichloro-1-(4-iodophenyl)ethyl]benzenesulfonamide
CID 1037783
N-benzhydryl-4-phenylbenzenesulfonamide
CID 3504321
2-(benzhydrylamino)-2-phenylpropanenitrile
CID 101454893
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
CID 11781627
N-[(1R)-2-(benzhydrylamino)-1-phenylethyl]benzenesulfonamide
CID 1369382
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide (CID 134972774) is N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide is N#C[C@@](NC(c1ccccc1)c1ccccc1)(c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide?
The InChIKey is CNAYEBVNORZREX-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H29N3O2S/c35-26-34(30-22-12-4-13-23-30,36-32(27-16-6-1-7-17-27)28-18-8-2-9-19-28)33(29-20-10-3-11-21-29)37-40(38,39)31-24-14-5-15-25-31/h1-25,32-33,36-37H/t33-,34+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide?
N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide has a molecular weight of 543.69 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(benzhydrylamino)-2-cyano-1,2-diphenylethyl]benzenesulfonamide is sourced from PubChem (CID 134972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).