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

C21H26N2O3S2 — CID 176848284

IUPACN-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccsc2-c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S2/c1-28(25,26)22-16-8-5-11-23(12-9-16)21(24)19-14-18(19)17-10-13-27-20(17)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18-19,22H,5,8-9,11-12,14H2,1H3/t16-,18-,19+/m0/s1
InChIKeyRXRSUIIFGIHKJK-YTQUADARSA-N
MW418.58 g/mol
LogP3.45
Rot. Bonds5

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

N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (PubChem CID 176848284) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
PubChem CID176848284
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC NameN-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccsc2-c2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S2/c1-28(25,26)22-16-8-5-11-23(12-9-16)21(24)19-14-18(19)17-10-13-27-20(17)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18-19,22H,5,8-9,11-12,14H2,1H3/t16-,18-,19+/m0/s1
InChIKeyRXRSUIIFGIHKJK-YTQUADARSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848898
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-[(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-[(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
[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
CID 169240071
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The IUPAC name of N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide (CID 176848284) is N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H]2C[C@H]2c2ccsc2-c2ccccc2)CC1.
What is the InChIKey of N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
The InChIKey is RXRSUIIFGIHKJK-YTQUADARSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-28(25,26)22-16-8-5-11-23(12-9-16)21(24)19-14-18(19)17-10-13-27-20(17)15-6-3-2-4-7-15/h2-4,6-7,10,13,16,18-19,22H,5,8-9,11-12,14H2,1H3/t16-,18-,19+/m0/s1.
What are the key properties of N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide?
N-[(4S)-1-[(1R,2R)-2-(2-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide has a molecular weight of 418.58 g/mol, XLogP of 3.45, 5 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-phenylthiophen-3-yl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide is sourced from PubChem (CID 176848284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).