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

C23H24ClF2N3O4S — CID 15942638

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

4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (PubChem CID 15942638) has the molecular formula C23H24ClF2N3O4S and a molecular weight of 511.98 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
• PubChem CID: 15942638
• Molecular Formula: C23H24ClF2N3O4S
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.11
• IUPAC Name: 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide
• SMILES: O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C23H24ClF2N3O4S/c24-17-5-9-19(10-6-17)34(32,33)29(20-13-23(25,26)11-12-27-22(20)31)14-15-1-3-16(4-2-15)21(30)28-18-7-8-18/h1-6,9-10,18,20H,7-8,11-14H2,(H,27,31)(H,28,30)/t20-/m1/s1
• InChIKey: DJMKOSVGYADADE-HXUWFJFHSA-N
• XLogP: 3.34
• 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	511.98
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide (CID 15942638) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide.

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

The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is DJMKOSVGYADADE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClF2N3O4S/c24-17-5-9-19(10-6-17)34(32,33)29(20-13-23(25,26)11-12-27-22(20)31)14-15-1-3-16(4-2-15)21(30)28-18-7-8-18/h1-6,9-10,18,20H,7-8,11-14H2,(H,27,31)(H,28,30)/t20-/m1/s1.

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

4-[[(4-chlorophenyl)sulfonyl-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide has a molecular weight of 511.98 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)-5,5-difluoro-2-oxoazepan-3-yl]amino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 15942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).