N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C24H29FN2O3S — CID 176848898

IUPACN-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCc1c(F)ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c1-c1ccccc1
InChIInChI=1S/C24H29FN2O3S/c1-16-22(25)11-10-19(23(16)17-7-4-3-5-8-17)20-15-21(20)24(28)27-13-6-9-18(12-14-27)26-31(2,29)30/h3-5,7-8,10-11,18,20-21,26H,6,9,12-15H2,1-2H3/t18-,20+,21-/m1/s1
InChIKeyFEAIFJGJUNYHGU-HLAWJBBLSA-N
MW444.57 g/mol
LogP3.83
Rot. Bonds5

About N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848898) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848898
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC NameN-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCc1c(F)ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c1-c1ccccc1
InChIInChI=1S/C24H29FN2O3S/c1-16-22(25)11-10-19(23(16)17-7-4-3-5-8-17)20-15-21(20)24(28)27-13-6-9-18(12-14-27)26-31(2,29)30/h3-5,7-8,10-11,18,20-21,26H,6,9,12-15H2,1-2H3/t18-,20+,21-/m1/s1
InChIKeyFEAIFJGJUNYHGU-HLAWJBBLSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
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-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
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-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848284
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848850
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849049
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848898) is N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is Cc1c(F)ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@@H](NS(C)(=O)=O)CC2)c1-c1ccccc1.
What is the InChIKey of N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is FEAIFJGJUNYHGU-HLAWJBBLSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-16-22(25)11-10-19(23(16)17-7-4-3-5-8-17)20-15-21(20)24(28)27-13-6-9-18(12-14-27)26-31(2,29)30/h3-5,7-8,10-11,18,20-21,26H,6,9,12-15H2,1-2H3/t18-,20+,21-/m1/s1.
What are the key properties of N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 444.57 g/mol, XLogP of 3.83, 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-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).