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

C23H25F3N2O3S — CID 176848956

IUPACN-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2-c2c(F)cccc2F)CC1
InChIInChI=1S/C23H25F3N2O3S/c1-32(30,31)27-14-5-4-11-28(12-10-14)23(29)17-13-16(17)15-6-2-7-18(24)21(15)22-19(25)8-3-9-20(22)26/h2-3,6-9,14,16-17,27H,4-5,10-13H2,1H3/t14-,16-,17+/m0/s1
InChIKeyCHJAKMIDYNLNFK-BHYGNILZSA-N
MW466.53 g/mol
LogP3.80
Rot. Bonds5

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

N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848956) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848956
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2-c2c(F)cccc2F)CC1
InChIInChI=1S/C23H25F3N2O3S/c1-32(30,31)27-14-5-4-11-28(12-10-14)23(29)17-13-16(17)15-6-2-7-18(24)21(15)22-19(25)8-3-9-20(22)26/h2-3,6-9,14,16-17,27H,4-5,10-13H2,1H3/t14-,16-,17+/m0/s1
InChIKeyCHJAKMIDYNLNFK-BHYGNILZSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
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-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
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-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
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-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848284
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-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848956) is N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2-c2c(F)cccc2F)CC1.
What is the InChIKey of N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is CHJAKMIDYNLNFK-BHYGNILZSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-32(30,31)27-14-5-4-11-28(12-10-14)23(29)17-13-16(17)15-6-2-7-18(24)21(15)22-19(25)8-3-9-20(22)26/h2-3,6-9,14,16-17,27H,4-5,10-13H2,1H3/t14-,16-,17+/m0/s1.
What are the key properties of N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).