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

C21H22F2N2O2S — CID 169240267

IUPACN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H22F2N2O2S/c1-28(27)24-16-6-7-25(12-16)21(26)20-11-19(20)18-5-3-2-4-17(18)13-8-14(22)10-15(23)9-13/h2-5,8-10,16,19-20,24H,6-7,11-12H2,1H3
InChIKeyGOAQICGZMBJVQM-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.22
Rot. Bonds5

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

N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide (PubChem CID 169240267) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
PubChem CID169240267
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC NameN-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H22F2N2O2S/c1-28(27)24-16-6-7-25(12-16)21(26)20-11-19(20)18-5-3-2-4-17(18)13-8-14(22)10-15(23)9-13/h2-5,8-10,16,19-20,24H,6-7,11-12H2,1H3
InChIKeyGOAQICGZMBJVQM-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfinamide
CID 169240303
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
CID 170293397
[2-[2-(3,5-difluorophenyl)phenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 169240140
N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848764
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
N-[1-[2-[2-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[(4R)-1-[(1R,2R)-2-[2-(2,4-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848445
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(3R)-1-[(1R,2R)-2-(2-cyclopentylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848875
N-[1-[2-[2-(3-chlorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848672
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The IUPAC name of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide (CID 169240267) is N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide.
What is the SMILES notation for N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The canonical SMILES for N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide is CS(=O)NC1CCN(C(=O)C2CC2c2ccccc2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The InChIKey is GOAQICGZMBJVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-28(27)24-16-6-7-25(12-16)21(26)20-11-19(20)18-5-3-2-4-17(18)13-8-14(22)10-15(23)9-13/h2-5,8-10,16,19-20,24H,6-7,11-12H2,1H3.
What are the key properties of N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
N-[1-[2-[2-(3,5-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide has a molecular weight of 404.48 g/mol, XLogP of 3.22, 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]pyrrolidin-3-yl]methanesulfinamide is sourced from PubChem (CID 169240267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).