N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide

C23H26ClF3N2O4S — CID 155025721

About N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 155025721) has the molecular formula C23H26ClF3N2O4S and a molecular weight of 518.99 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 155025721
• Molecular Formula: C23H26ClF3N2O4S
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.13
• IUPAC Name: N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H](CC2(Cl)C=CC=C(c3ccccc3)C2F)N(C(=O)C2CCO2)CC1(F)F
• InChI: InChI=1S/C23H26ClF3N2O4S/c1-2-34(31,32)28-20-17(29(14-23(20,26)27)21(30)18-10-12-33-18)13-22(24)11-6-9-16(19(22)25)15-7-4-3-5-8-15/h3-9,11,17-20,28H,2,10,12-14H2,1H3/t17-,18?,19?,20+,22?/m0/s1
• InChIKey: ORKWMZKMFUQJAX-FFBKZTONSA-N
• XLogP: 3.29
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide (CID 155025721) is N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](CC2(Cl)C=CC=C(c3ccccc3)C2F)N(C(=O)C2CCO2)CC1(F)F.

What is the InChIKey of N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is ORKWMZKMFUQJAX-FFBKZTONSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4S/c1-2-34(31,32)28-20-17(29(14-23(20,26)27)21(30)18-10-12-33-18)13-22(24)11-6-9-16(19(22)25)15-7-4-3-5-8-15/h3-9,11,17-20,28H,2,10,12-14H2,1H3/t17-,18?,19?,20+,22?/m0/s1.

What are the key properties of N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 518.99 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 155025721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).