[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone

C24H31ClN2O2S — CID 169240071

IUPAC[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
SMILESCS(C)(O)NC1CCCN(C(=O)C2CC2c2ccc(Cl)cc2-c2ccccc2)CC1
InChIInChI=1S/C24H31ClN2O2S/c1-30(2,29)26-19-9-6-13-27(14-12-19)24(28)23-16-22(23)20-11-10-18(25)15-21(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,22-23,26,29H,6,9,12-14,16H2,1-2H3
InChIKeyCNIOOTSLXRAENK-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.53
Rot. Bonds5

About [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone

[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone (PubChem CID 169240071) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
PubChem CID169240071
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
SMILESCS(C)(O)NC1CCCN(C(=O)C2CC2c2ccc(Cl)cc2-c2ccccc2)CC1
InChIInChI=1S/C24H31ClN2O2S/c1-30(2,29)26-19-9-6-13-27(14-12-19)24(28)23-16-22(23)20-11-10-18(25)15-21(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,22-23,26,29H,6,9,12-14,16H2,1-2H3
InChIKeyCNIOOTSLXRAENK-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone with MolForge

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Related Compounds

N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181
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-(3-methoxyphenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848850
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-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848284
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 170293397
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 [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone?
The IUPAC name of [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone (CID 169240071) is [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone.
What is the SMILES notation for [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone?
The canonical SMILES for [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone is CS(C)(O)NC1CCCN(C(=O)C2CC2c2ccc(Cl)cc2-c2ccccc2)CC1.
What is the InChIKey of [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone?
The InChIKey is CNIOOTSLXRAENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-30(2,29)26-19-9-6-13-27(14-12-19)24(28)23-16-22(23)20-11-10-18(25)15-21(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19,22-23,26,29H,6,9,12-14,16H2,1-2H3.
What are the key properties of [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone?
[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone has a molecular weight of 447.04 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone is sourced from PubChem (CID 169240071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).