N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide

C27H22N2O3S — CID 72736359

IUPACN-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H22N2O3S/c28-19-22-13-17-27(18-14-22)33(30,31)29(20-23-7-3-1-4-8-23)21-24-11-15-26(16-12-24)32-25-9-5-2-6-10-25/h1-18H,20-21H2
InChIKeyXLVXNBWZOCEKJN-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.74
Rot. Bonds8

About N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide

N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide (PubChem CID 72736359) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
PubChem CID72736359
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC NameN-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C27H22N2O3S/c28-19-22-13-17-27(18-14-22)33(30,31)29(20-23-7-3-1-4-8-23)21-24-11-15-26(16-12-24)32-25-9-5-2-6-10-25/h1-18H,20-21H2
InChIKeyXLVXNBWZOCEKJN-UHFFFAOYSA-N
XLogP5.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-cyano-N-(4-phenoxyphenyl)benzenesulfonamide
CID 132502971
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
4-(4-benzylphenoxy)benzonitrile
CID 134587761
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
CID 51346028
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
CID 58129078
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide (CID 72736359) is N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is XLVXNBWZOCEKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c28-19-22-13-17-27(18-14-22)33(30,31)29(20-23-7-3-1-4-8-23)21-24-11-15-26(16-12-24)32-25-9-5-2-6-10-25/h1-18H,20-21H2.
What are the key properties of N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide?
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 72736359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).