N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide

C21H22ClFN2O2S — CID 169240032

IUPACN-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(C(=O)C2CC2c2cccc(F)c2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O2S/c1-28(27)24-13-9-10-25(12-13)21(26)17-11-16(17)14-6-4-8-19(23)20(14)15-5-2-3-7-18(15)22/h2-8,13,16-17,24H,9-12H2,1H3
InChIKeyNONZDMGAHAZBDN-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.73
Rot. Bonds5

About N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide

N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide (PubChem CID 169240032) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
PubChem CID169240032
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC NameN-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(C(=O)C2CC2c2cccc(F)c2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O2S/c1-28(27)24-13-9-10-25(12-13)21(26)17-11-16(17)14-6-4-8-19(23)20(14)15-5-2-3-7-18(15)22/h2-8,13,16-17,24H,9-12H2,1H3
InChIKeyNONZDMGAHAZBDN-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
(2S,3S)-3-(2-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895794
1-[3-[2-[4-(2-Chloro-4-fluorophenyl)cyclohexyl]ethylamino]pyrrolidin-1-yl]ethanone
CID 153338625
3-(2-chloro-6-fluorophenyl)-N-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 86265042
2-(2-Chloro-6-fluorophenyl)-N-{4-[(dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}acetamide
CID 91910999
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
CID 156602063
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23653936
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23653937
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 143528318
2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 144745549
N-[(2S,3R)-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154616984
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-1-(cyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617108

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The IUPAC name of N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide (CID 169240032) is N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide.
What is the SMILES notation for N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The canonical SMILES for N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide is CS(=O)NC1CCN(C(=O)C2CC2c2cccc(F)c2-c2ccccc2Cl)C1.
What is the InChIKey of N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
The InChIKey is NONZDMGAHAZBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2S/c1-28(27)24-13-9-10-25(12-13)21(26)17-11-16(17)14-6-4-8-19(23)20(14)15-5-2-3-7-18(15)22/h2-8,13,16-17,24H,9-12H2,1H3.
What are the key properties of N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide?
N-[1-[2-[2-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide has a molecular weight of 420.94 g/mol, XLogP of 3.73, 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-(2-chlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfinamide is sourced from PubChem (CID 169240032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).