N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

C27H40F2N2O3S — CID 140742796

IUPACN-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCOC1(CCCN2CC3C(C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)CCC(F)(F)CC1
InChIInChI=1S/C27H40F2N2O3S/c1-3-27(20-7-5-8-21(17-20)30-35(32,33)22-9-10-22)23-18-31(19-24(23)27)16-6-11-25(34-4-2)12-14-26(28,29)15-13-25/h5,7-8,17,22-24,30H,3-4,6,9-16,18-19H2,1-2H3
InChIKeyZONRJBWSRALRLV-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.56
Rot. Bonds11

About N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide

N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (PubChem CID 140742796) has the molecular formula C27H40F2N2O3S and a molecular weight of 510.69 g/mol. Its IUPAC name is N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
PubChem CID140742796
Molecular FormulaC27H40F2N2O3S
Molecular Weight510.69 g/mol
Exact Mass510.27
IUPAC NameN-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide
SMILESCCOC1(CCCN2CC3C(C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)CCC(F)(F)CC1
InChIInChI=1S/C27H40F2N2O3S/c1-3-27(20-7-5-8-21(17-20)30-35(32,33)22-9-10-22)23-18-31(19-24(23)27)16-6-11-25(34-4-2)12-14-26(28,29)15-13-25/h5,7-8,17,22-24,30H,3-4,6,9-16,18-19H2,1-2H3
InChIKeyZONRJBWSRALRLV-UHFFFAOYSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide (CID 140742796) is N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is CCOC1(CCCN2CC3C(C2)C3(CC)c2cccc(NS(=O)(=O)C3CC3)c2)CCC(F)(F)CC1.
What is the InChIKey of N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is ZONRJBWSRALRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N2O3S/c1-3-27(20-7-5-8-21(17-20)30-35(32,33)22-9-10-22)23-18-31(19-24(23)27)16-6-11-25(34-4-2)12-14-26(28,29)15-13-25/h5,7-8,17,22-24,30H,3-4,6,9-16,18-19H2,1-2H3.
What are the key properties of N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide?
N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 510.69 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(1-ethoxy-4,4-difluorocyclohexyl)propyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 140742796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).