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

C23H28ClN3O4S — CID 54584644

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-2-14-25-22(28)18-8-6-17(7-9-18)16-27(21-5-3-4-15-26-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyJGLYFDHCMVQOAZ-OAQYLSRUSA-N
MW478.01 g/mol
LogP3.34
Rot. Bonds8

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

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide (PubChem CID 54584644) 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-propylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide
PubChem CID54584644
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O4S/c1-2-14-25-22(28)18-8-6-17(7-9-18)16-27(21-5-3-4-15-26-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyJGLYFDHCMVQOAZ-OAQYLSRUSA-N
XLogP3.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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

N-[4-[(4-Chlorophenyl)sulfonylaminocarbonyl]benzoyl]-L-valyl-N-[3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide
CID 9831417
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127096
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 44352045
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-propan-2-ylphenyl)methyl]amino]-4-methylpentanamide
CID 71456882
(2R)-2-[benzyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 71458731
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]hexanamide
CID 71458732
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-methylpentanamide
CID 71460557
(2R)-2-[[4-(chloromethyl)phenyl]methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 71462263
N-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-2-methylbenzamide
CID 155522855
1-N-[(2S)-1-[(2S)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-(4-chlorophenyl)sulfonylbenzene-1,4-dicarboxamide
CID 168290746
3-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984480
3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984858

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide (CID 54584644) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide is CCCNC(=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-propylbenzamide?
The InChIKey is JGLYFDHCMVQOAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-2-14-25-22(28)18-8-6-17(7-9-18)16-27(21-5-3-4-15-26-23(21)29)32(30,31)20-12-10-19(24)11-13-20/h6-13,21H,2-5,14-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propylbenzamide has a molecular weight of 478.01 g/mol, XLogP of 3.34, 8 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-propylbenzamide is sourced from PubChem (CID 54584644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).