N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

C24H30N2O4S — CID 176848850

IUPACN-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCOc1cccc(-c2ccccc2[C@@H]2C[C@H]2C(=O)N2CCC[C@H](NS(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H30N2O4S/c1-30-19-9-5-7-17(15-19)20-10-3-4-11-21(20)22-16-23(22)24(27)26-13-6-8-18(12-14-26)25-31(2,28)29/h3-5,7,9-11,15,18,22-23,25H,6,8,12-14,16H2,1-2H3/t18-,22-,23+/m0/s1
InChIKeyJUZSJDQBHKGLSE-OFAXGOBFSA-N
MW442.58 g/mol
LogP3.40
Rot. Bonds6

About N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide

N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848850) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848850
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCOc1cccc(-c2ccccc2[C@@H]2C[C@H]2C(=O)N2CCC[C@H](NS(C)(=O)=O)CC2)c1
InChIInChI=1S/C24H30N2O4S/c1-30-19-9-5-7-17(15-19)20-10-3-4-11-21(20)22-16-23(22)24(27)26-13-6-8-18(12-14-26)25-31(2,28)29/h3-5,7,9-11,15,18,22-23,25H,6,8,12-14,16H2,1-2H3/t18-,22-,23+/m0/s1
InChIKeyJUZSJDQBHKGLSE-OFAXGOBFSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
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-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848284
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
CID 169240071
N-[(4R)-1-[(1R,2R)-2-[3-(2,6-difluorophenyl)-2-pyridinyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849049

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848850) is N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is COc1cccc(-c2ccccc2[C@@H]2C[C@H]2C(=O)N2CCC[C@H](NS(C)(=O)=O)CC2)c1.
What is the InChIKey of N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is JUZSJDQBHKGLSE-OFAXGOBFSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-30-19-9-5-7-17(15-19)20-10-3-4-11-21(20)22-16-23(22)24(27)26-13-6-8-18(12-14-26)25-31(2,28)29/h3-5,7,9-11,15,18,22-23,25H,6,8,12-14,16H2,1-2H3/t18-,22-,23+/m0/s1.
What are the key properties of N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(1R,2R)-2-[2-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).