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

C22H26ClF3N2O3S — CID 162464246

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

N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 162464246) has the molecular formula C22H26ClF3N2O3S and a molecular weight of 490.98 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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 162464246
• Molecular Formula: C22H26ClF3N2O3S
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
• SMILES: CC(C)C(=O)N1CC(F)(F)[C@H](NS(C)(=O)=O)[C@@H]1CC1(Cl)C=CC=C(c2ccccc2)C1F
• InChI: InChI=1S/C22H26ClF3N2O3S/c1-14(2)20(29)28-13-22(25,26)19(27-32(3,30)31)17(28)12-21(23)11-7-10-16(18(21)24)15-8-5-4-6-9-15/h4-11,14,17-19,27H,12-13H2,1-3H3/t17-,18?,19+,21?/m0/s1
• InChIKey: IOABVMSBKDAPRK-VWMQHHCSSA-N
• XLogP: 3.77
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 162464246) is N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)C(=O)N1CC(F)(F)[C@H](NS(C)(=O)=O)[C@@H]1CC1(Cl)C=CC=C(c2ccccc2)C1F.

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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?

The InChIKey is IOABVMSBKDAPRK-VWMQHHCSSA-N. The full InChI is InChI=1S/C22H26ClF3N2O3S/c1-14(2)20(29)28-13-22(25,26)19(27-32(3,30)31)17(28)12-21(23)11-7-10-16(18(21)24)15-8-5-4-6-9-15/h4-11,14,17-19,27H,12-13H2,1-3H3/t17-,18?,19+,21?/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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?

N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 490.98 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 162464246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).