1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide

C22H23BrF2N2O3S — CID 176849010

About 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide

1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide (PubChem CID 176849010) has the molecular formula C22H23BrF2N2O3S and a molecular weight of 513.40 g/mol. Its IUPAC name is 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
• PubChem CID: 176849010
• Molecular Formula: C22H23BrF2N2O3S
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.06
• IUPAC Name: 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
• SMILES: O=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CCC[C@H](NS(=O)(=O)CBr)C1
• InChI: InChI=1S/C22H23BrF2N2O3S/c23-13-31(29,30)26-14-5-4-10-27(12-14)22(28)18-11-17(18)15-6-1-2-7-16(15)21-19(24)8-3-9-20(21)25/h1-3,6-9,14,17-18,26H,4-5,10-13H2/t14-,17-,18+/m0/s1
• InChIKey: LPVPDCWBMWEEPZ-JCGIZDLHSA-N
• XLogP: 4.00
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	4.00
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 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?

The IUPAC name of 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide (CID 176849010) is 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide.

What is the SMILES notation for 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?

The canonical SMILES for 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide is O=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CCC[C@H](NS(=O)(=O)CBr)C1.

What is the InChIKey of 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?

The InChIKey is LPVPDCWBMWEEPZ-JCGIZDLHSA-N. The full InChI is InChI=1S/C22H23BrF2N2O3S/c23-13-31(29,30)26-14-5-4-10-27(12-14)22(28)18-11-17(18)15-6-1-2-7-16(15)21-19(24)8-3-9-20(21)25/h1-3,6-9,14,17-18,26H,4-5,10-13H2/t14-,17-,18+/m0/s1.

What are the key properties of 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide?

1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 513.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176849010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).