N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide

C22H22F2N2O3S — CID 176848998

IUPACN-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@]12C[C@H]1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)C2
InChIInChI=1S/C22H22F2N2O3S/c1-30(28,29)25-22-10-13(22)11-26(12-22)21(27)17-9-16(17)14-5-2-3-6-15(14)20-18(23)7-4-8-19(20)24/h2-8,13,16-17,25H,9-12H2,1H3/t13-,16-,17+,22-/m0/s1
InChIKeyIXXLNHBRDDUCIZ-PLKWALTGSA-N
MW432.49 g/mol
LogP2.89
Rot. Bonds5

About N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide

N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide (PubChem CID 176848998) has the molecular formula C22H22F2N2O3S and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
PubChem CID176848998
Molecular FormulaC22H22F2N2O3S
Molecular Weight432.49 g/mol
Exact Mass432.13
IUPAC NameN-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@]12C[C@H]1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)C2
InChIInChI=1S/C22H22F2N2O3S/c1-30(28,29)25-22-10-13(22)11-26(12-22)21(27)17-9-16(17)14-5-2-3-6-15(14)20-18(23)7-4-8-19(20)24/h2-8,13,16-17,25H,9-12H2,1H3/t13-,16-,17+,22-/m0/s1
InChIKeyIXXLNHBRDDUCIZ-PLKWALTGSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide?
The IUPAC name of N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide (CID 176848998) is N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide?
The canonical SMILES for N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide is CS(=O)(=O)N[C@]12C[C@H]1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)C2.
What is the InChIKey of N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide?
The InChIKey is IXXLNHBRDDUCIZ-PLKWALTGSA-N. The full InChI is InChI=1S/C22H22F2N2O3S/c1-30(28,29)25-22-10-13(22)11-26(12-22)21(27)17-9-16(17)14-5-2-3-6-15(14)20-18(23)7-4-8-19(20)24/h2-8,13,16-17,25H,9-12H2,1H3/t13-,16-,17+,22-/m0/s1.
What are the key properties of N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide?
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide has a molecular weight of 432.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide is sourced from PubChem (CID 176848998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).