4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide

C25H30ClN3O4S — CID 69489606

About 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide

4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (PubChem CID 69489606) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
• PubChem CID: 69489606
• Molecular Formula: C25H30ClN3O4S
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
• SMILES: CC1(C)CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H30ClN3O4S/c1-25(2)13-14-27-24(31)22(15-25)29(34(32,33)21-11-7-19(26)8-12-21)16-17-3-5-18(6-4-17)23(30)28-20-9-10-20/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3,(H,27,31)(H,28,30)/t22-/m0/s1
• InChIKey: UJHRYCHNFLBUEJ-QFIPXVFZSA-N
• XLogP: 3.73
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?

The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (CID 69489606) is 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.

What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?

The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is CC1(C)CCNC(=O)[C@@H](N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?

The InChIKey is UJHRYCHNFLBUEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-25(2)13-14-27-24(31)22(15-25)29(34(32,33)21-11-7-19(26)8-12-21)16-17-3-5-18(6-4-17)23(30)28-20-9-10-20/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3,(H,27,31)(H,28,30)/t22-/m0/s1.

What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide?

4-[[(4-chlorophenyl)sulfonyl-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 504.05 g/mol, XLogP of 3.73, 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-[(3S)-5,5-dimethyl-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 69489606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).