(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide

C29H36F3N3O5S — CID 87668000

About (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide (PubChem CID 87668000) has the molecular formula C29H36F3N3O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide
• PubChem CID: 87668000
• Molecular Formula: C29H36F3N3O5S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.23
• IUPAC Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H]([NH+]([O-])C(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H36F3N3O5S/c1-19(2)33(3)23-12-13-25(21(17-23)18-41(39,40)24-10-5-4-6-11-24)34-15-14-26(28(34)37)35(38)27(36)20-8-7-9-22(16-20)29(30,31)32/h4-11,16,19,21,23,25-26,35H,12-15,17-18H2,1-3H3/t21-,23+,25-,26-/m0/s1
• InChIKey: XMZGSWQTZVFEBG-JZUMHQTLSA-N
• XLogP: 3.18
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide?

The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide (CID 87668000) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide.

What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide?

The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H]([NH+]([O-])C(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide?

The InChIKey is XMZGSWQTZVFEBG-JZUMHQTLSA-N. The full InChI is InChI=1S/C29H36F3N3O5S/c1-19(2)33(3)23-12-13-25(21(17-23)18-41(39,40)24-10-5-4-6-11-24)34-15-14-26(28(34)37)35(38)27(36)20-8-7-9-22(16-20)29(30,31)32/h4-11,16,19,21,23,25-26,35H,12-15,17-18H2,1-3H3/t21-,23+,25-,26-/m0/s1.

What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide?

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide has a molecular weight of 595.68 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide is sourced from PubChem (CID 87668000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).