N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C24H28F2N2O3S — CID 176849009

IUPACN-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C24H28F2N2O3S/c1-15-8-9-17(19(13-15)23-21(25)6-3-7-22(23)26)18-14-20(18)24(29)28-11-4-5-16(10-12-28)27-32(2,30)31/h3,6-9,13,16,18,20,27H,4-5,10-12,14H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyPUOZVYKQONCHPS-IMFGXOCKSA-N
MW462.56 g/mol
LogP3.97
Rot. Bonds5

About N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176849009) has the molecular formula C24H28F2N2O3S and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176849009
Molecular FormulaC24H28F2N2O3S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC NameN-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C24H28F2N2O3S/c1-15-8-9-17(19(13-15)23-21(25)6-3-7-22(23)26)18-14-20(18)24(29)28-11-4-5-16(10-12-28)27-32(2,30)31/h3,6-9,13,16,18,20,27H,4-5,10-12,14H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyPUOZVYKQONCHPS-IMFGXOCKSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
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)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849049
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848850
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176849009) is N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c(-c2c(F)cccc2F)c1.
What is the InChIKey of N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is PUOZVYKQONCHPS-IMFGXOCKSA-N. The full InChI is InChI=1S/C24H28F2N2O3S/c1-15-8-9-17(19(13-15)23-21(25)6-3-7-22(23)26)18-14-20(18)24(29)28-11-4-5-16(10-12-28)27-32(2,30)31/h3,6-9,13,16,18,20,27H,4-5,10-12,14H2,1-2H3/t16-,18+,20-/m1/s1.
What are the key properties of N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 462.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176849009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).