4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide

C23H28ClN3O4S — CID 54583683

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-16(2)26-22(28)18-8-6-17(7-9-18)15-27(21-5-3-4-14-25-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyJEMVGFYPDSQZMK-OAQYLSRUSA-N
MW478.01 g/mol
LogP3.34
Rot. Bonds7

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide (PubChem CID 54583683) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
PubChem CID54583683
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-16(2)26-22(28)18-8-6-17(7-9-18)15-27(21-5-3-4-14-25-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyJEMVGFYPDSQZMK-OAQYLSRUSA-N
XLogP3.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 67196062
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
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
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
CID 69489403
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate
CID 91200962
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
CID 67196492
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67195815

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide (CID 54583683) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide?
The InChIKey is JEMVGFYPDSQZMK-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-16(2)26-22(28)18-8-6-17(7-9-18)15-27(21-5-3-4-14-25-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide has a molecular weight of 478.01 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 54583683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).