N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide

C23H26F2N2O2S — CID 169240303

IUPACN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H26F2N2O2S/c1-30(29)26-18-5-4-9-27(10-8-18)23(28)22-14-21(22)20-7-3-2-6-19(20)15-11-16(24)13-17(25)12-15/h2-3,6-7,11-13,18,21-22,26H,4-5,8-10,14H2,1H3
InChIKeyYVNCKGQAWLVPRO-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.00
Rot. Bonds5

About N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide

N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide (PubChem CID 169240303) has the molecular formula C23H26F2N2O2S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide
PubChem CID169240303
Molecular FormulaC23H26F2N2O2S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H26F2N2O2S/c1-30(29)26-18-5-4-9-27(10-8-18)23(28)22-14-21(22)20-7-3-2-6-19(20)15-11-16(24)13-17(25)12-15/h2-3,6-7,11-13,18,21-22,26H,4-5,8-10,14H2,1H3
InChIKeyYVNCKGQAWLVPRO-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 169240267
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 170293397
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
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-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
[2-(4-chloro-2-phenylphenyl)cyclopropyl]-[4-[[hydroxy(dimethyl)-λ4-sulfanyl]amino]azepan-1-yl]methanone
CID 169240071
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956
N-[1-[2-(4-methoxy-2-phenylphenyl)cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849181

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide?
The IUPAC name of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide (CID 169240303) is N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide.
What is the SMILES notation for N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide?
The canonical SMILES for N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide is CS(=O)NC1CCCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide?
The InChIKey is YVNCKGQAWLVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2S/c1-30(29)26-18-5-4-9-27(10-8-18)23(28)22-14-21(22)20-7-3-2-6-19(20)15-11-16(24)13-17(25)12-15/h2-3,6-7,11-13,18,21-22,26H,4-5,8-10,14H2,1H3.
What are the key properties of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide?
N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide has a molecular weight of 432.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide is sourced from PubChem (CID 169240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).