N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

C25H36F2N2O2S — CID 134360664

About N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 134360664) has the molecular formula C25H36F2N2O2S and a molecular weight of 466.64 g/mol. Its IUPAC name is N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
• PubChem CID: 134360664
• Molecular Formula: C25H36F2N2O2S
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.25
• IUPAC Name: N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
• SMILES: CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)C2CN(CCCC3CCC(F)(F)CC3)C[C@@H]21
• InChI: InChI=1S/C25H36F2N2O2S/c1-2-25(19-6-3-7-20(15-19)28-32(30,31)21-8-9-21)22-16-29(17-23(22)25)14-4-5-18-10-12-24(26,27)13-11-18/h3,6-7,15,18,21-23,28H,2,4-5,8-14,16-17H2,1H3/t22-,23?,25?/m0/s1
• InChIKey: AYCXXOHYJFHVQI-ICXLUZGWSA-N
• XLogP: 5.41
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?

The IUPAC name of N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 134360664) is N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?

The canonical SMILES for N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)C2CN(CCCC3CCC(F)(F)CC3)C[C@@H]21.

What is the InChIKey of N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?

The InChIKey is AYCXXOHYJFHVQI-ICXLUZGWSA-N. The full InChI is InChI=1S/C25H36F2N2O2S/c1-2-25(19-6-3-7-20(15-19)28-32(30,31)21-8-9-21)22-16-29(17-23(22)25)14-4-5-18-10-12-24(26,27)13-11-18/h3,6-7,15,18,21-23,28H,2,4-5,8-14,16-17H2,1H3/t22-,23?,25?/m0/s1.

What are the key properties of N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?

N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 466.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5S)-3-[3-(4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 134360664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).