N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide

C24H28F2N2O3S — CID 176848728

IUPACN-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C24H28F2N2O3S/c1-15-14-28(12-6-11-22(15)27-32(2,30)31)24(29)19-13-18(19)16-7-3-4-8-17(16)23-20(25)9-5-10-21(23)26/h3-5,7-10,15,18-19,22,27H,6,11-14H2,1-2H3/t15-,18+,19-,22+/m1/s1
InChIKeyQDJXQZYRGGFGRH-LRYKZCBQSA-N
MW462.56 g/mol
LogP3.91
Rot. Bonds5

About N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide

N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide (PubChem CID 176848728) has the molecular formula C24H28F2N2O3S and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
PubChem CID176848728
Molecular FormulaC24H28F2N2O3S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC NameN-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C24H28F2N2O3S/c1-15-14-28(12-6-11-22(15)27-32(2,30)31)24(29)19-13-18(19)16-7-3-4-8-17(16)23-20(25)9-5-10-21(23)26/h3-5,7-10,15,18-19,22,27H,6,11-14H2,1-2H3/t15-,18+,19-,22+/m1/s1
InChIKeyQDJXQZYRGGFGRH-LRYKZCBQSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
CID 176848813
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
CID 176849050
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide (CID 176848728) is N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide is C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide?
The InChIKey is QDJXQZYRGGFGRH-LRYKZCBQSA-N. The full InChI is InChI=1S/C24H28F2N2O3S/c1-15-14-28(12-6-11-22(15)27-32(2,30)31)24(29)19-13-18(19)16-7-3-4-8-17(16)23-20(25)9-5-10-21(23)26/h3-5,7-10,15,18-19,22,27H,6,11-14H2,1-2H3/t15-,18+,19-,22+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide?
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide has a molecular weight of 462.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).