N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide

C28H36ClN3O4S — CID 69036988

About N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide (PubChem CID 69036988) has the molecular formula C28H36ClN3O4S and a molecular weight of 546.13 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide
• PubChem CID: 69036988
• Molecular Formula: C28H36ClN3O4S
• Molecular Weight: 546.13 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3Cl)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C28H36ClN3O4S/c1-19(2)31(3)21-13-14-26(20(17-21)18-37(35,36)22-9-5-4-6-10-22)32-16-15-25(28(32)34)30-27(33)23-11-7-8-12-24(23)29/h4-12,19-21,25-26H,13-18H2,1-3H3,(H,30,33)/t20-,21+,25-,26-/m0/s1
• InChIKey: MWTPNKVHPMKYLH-PJTSNVSCSA-N
• XLogP: 4.02
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.13
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide?

The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide (CID 69036988) is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccccc3Cl)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide?

The InChIKey is MWTPNKVHPMKYLH-PJTSNVSCSA-N. The full InChI is InChI=1S/C28H36ClN3O4S/c1-19(2)31(3)21-13-14-26(20(17-21)18-37(35,36)22-9-5-4-6-10-22)32-16-15-25(28(32)34)30-27(33)23-11-7-8-12-24(23)29/h4-12,19-21,25-26H,13-18H2,1-3H3,(H,30,33)/t20-,21+,25-,26-/m0/s1.

What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide?

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide has a molecular weight of 546.13 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 69036988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).