N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

C26H38F2N2O3S — CID 91799355

IUPACN-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCC3(OC)CCC(F)(F)CC3)C[C@@H]21
InChIInChI=1S/C26H38F2N2O3S/c1-3-26(19-6-4-7-20(16-19)29-34(31,32)21-8-9-21)22-17-30(18-23(22)26)15-5-10-24(33-2)11-13-25(27,28)14-12-24/h4,6-7,16,21-23,29H,3,5,8-15,17-18H2,1-2H3/t22-,23+,26?
InChIKeyWMQWBSOHTGSILS-XZQOPNAISA-N
MW496.66 g/mol
LogP5.17
Rot. Bonds10

About N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 91799355) has the molecular formula C26H38F2N2O3S and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID91799355
Molecular FormulaC26H38F2N2O3S
Molecular Weight496.66 g/mol
Exact Mass496.26
IUPAC NameN-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCC3(OC)CCC(F)(F)CC3)C[C@@H]21
InChIInChI=1S/C26H38F2N2O3S/c1-3-26(19-6-4-7-20(16-19)29-34(31,32)21-8-9-21)22-17-30(18-23(22)26)15-5-10-24(33-2)11-13-25(27,28)14-12-24/h4,6-7,16,21-23,29H,3,5,8-15,17-18H2,1-2H3/t22-,23+,26?
InChIKeyWMQWBSOHTGSILS-XZQOPNAISA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 91799355) is N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCC1(c2cccc(NS(=O)(=O)C3CC3)c2)[C@@H]2CN(CCCC3(OC)CCC(F)(F)CC3)C[C@@H]21.
What is the InChIKey of N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is WMQWBSOHTGSILS-XZQOPNAISA-N. The full InChI is InChI=1S/C26H38F2N2O3S/c1-3-26(19-6-4-7-20(16-19)29-34(31,32)21-8-9-21)22-17-30(18-23(22)26)15-5-10-24(33-2)11-13-25(27,28)14-12-24/h4,6-7,16,21-23,29H,3,5,8-15,17-18H2,1-2H3/t22-,23+,26?.
What are the key properties of N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 496.66 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-[3-(4,4-difluoro-1-methoxycyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 91799355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).