N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide

C25H27ClF4N2O3S — CID 170345271

About N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide

N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide (PubChem CID 170345271) has the molecular formula C25H27ClF4N2O3S and a molecular weight of 547.01 g/mol. Its IUPAC name is N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
• PubChem CID: 170345271
• Molecular Formula: C25H27ClF4N2O3S
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
• SMILES: C[C@@H](NS(=O)(=O)C1CC1)c1cn(CC(C)(CO)CCl)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12
• InChI: InChI=1S/C25H27ClF4N2O3S/c1-15(31-36(34,35)16-7-8-16)20-11-32(13-24(2,12-26)14-33)23-10-18(22(27)9-19(20)23)17-5-3-4-6-21(17)25(28,29)30/h3-6,9-11,15-16,31,33H,7-8,12-14H2,1-2H3/t15-,24?/m1/s1
• InChIKey: NOOGYEQBTJYWPZ-GZAIGYLVSA-N
• XLogP: 5.85
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide?

The IUPAC name of N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide (CID 170345271) is N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide is C[C@@H](NS(=O)(=O)C1CC1)c1cn(CC(C)(CO)CCl)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12.

What is the InChIKey of N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide?

The InChIKey is NOOGYEQBTJYWPZ-GZAIGYLVSA-N. The full InChI is InChI=1S/C25H27ClF4N2O3S/c1-15(31-36(34,35)16-7-8-16)20-11-32(13-24(2,12-26)14-33)23-10-18(22(27)9-19(20)23)17-5-3-4-6-21(17)25(28,29)30/h3-6,9-11,15-16,31,33H,7-8,12-14H2,1-2H3/t15-,24?/m1/s1.

What are the key properties of N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide?

N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 547.01 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[2-(chloromethyl)-3-hydroxy-2-methylpropyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 170345271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).