N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C26H25ClN2O4S — CID 67197354

IUPACN-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O4S/c27-22-13-15-23(16-14-22)34(32,33)29(24-8-4-5-17-28-26(24)31)18-19-9-11-21(12-10-19)25(30)20-6-2-1-3-7-20/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,31)/t24-/m1/s1
InChIKeyPPJOBEATGDWBAT-XMMPIXPASA-N
MW497.02 g/mol
LogP4.43
Rot. Bonds7

About N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 67197354) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID67197354
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC NameN-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C(c1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN2O4S/c27-22-13-15-23(16-14-22)34(32,33)29(24-8-4-5-17-28-26(24)31)18-19-9-11-21(12-10-19)25(30)20-6-2-1-3-7-20/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,31)/t24-/m1/s1
InChIKeyPPJOBEATGDWBAT-XMMPIXPASA-N
XLogP4.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
CID 158039946
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
CID 67196492
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 67197354) is N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C(c1ccccc1)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is PPJOBEATGDWBAT-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c27-22-13-15-23(16-14-22)34(32,33)29(24-8-4-5-17-28-26(24)31)18-19-9-11-21(12-10-19)25(30)20-6-2-1-3-7-20/h1-3,6-7,9-16,24H,4-5,8,17-18H2,(H,28,31)/t24-/m1/s1.
What are the key properties of N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 497.02 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 67197354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).