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

C25H32ClN3O4S — CID 54584645

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H32ClN3O4S/c1-25(2,3)17-28-23(30)19-9-7-18(8-10-19)16-29(22-6-4-5-15-27-24(22)31)34(32,33)21-13-11-20(26)12-14-21/h7-14,22H,4-6,15-17H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1
InChIKeyOVCXKSDCMYJEHB-JOCHJYFZSA-N
MW506.07 g/mol
LogP3.98
Rot. Bonds7

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

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 54584645) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide
PubChem CID54584645
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCC(C)(C)CNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H32ClN3O4S/c1-25(2,3)17-28-23(30)19-9-7-18(8-10-19)16-29(22-6-4-5-15-27-24(22)31)34(32,33)21-13-11-20(26)12-14-21/h7-14,22H,4-6,15-17H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1
InChIKeyOVCXKSDCMYJEHB-JOCHJYFZSA-N
XLogP3.98
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide (CID 54584645) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide is CC(C)(C)CNC(=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-(2,2-dimethylpropyl)benzamide?
The InChIKey is OVCXKSDCMYJEHB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32ClN3O4S/c1-25(2,3)17-28-23(30)19-9-7-18(8-10-19)16-29(22-6-4-5-15-27-24(22)31)34(32,33)21-13-11-20(26)12-14-21/h7-14,22H,4-6,15-17H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 506.07 g/mol, XLogP of 3.98, 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-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 54584645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).