N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

C21H22ClFN2O3S — CID 176848939

IUPACN-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O3S/c1-29(27,28)24-13-9-10-25(12-13)21(26)17-11-16(17)20-15(6-4-8-19(20)23)14-5-2-3-7-18(14)22/h2-8,13,16-17,24H,9-12H2,1H3/t13-,16-,17-/m1/s1
InChIKeyDTAUROIOXMXMJH-KBRIMQKVSA-N
MW436.94 g/mol
LogP3.40
Rot. Bonds5

About N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide

N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 176848939) has the molecular formula C21H22ClFN2O3S and a molecular weight of 436.94 g/mol. Its IUPAC name is N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID176848939
Molecular FormulaC21H22ClFN2O3S
Molecular Weight436.94 g/mol
Exact Mass436.10
IUPAC NameN-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2-c2ccccc2Cl)C1
InChIInChI=1S/C21H22ClFN2O3S/c1-29(27,28)24-13-9-10-25(12-13)21(26)17-11-16(17)20-15(6-4-8-19(20)23)14-5-2-3-7-18(14)22/h2-8,13,16-17,24H,9-12H2,1H3/t13-,16-,17-/m1/s1
InChIKeyDTAUROIOXMXMJH-KBRIMQKVSA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[(1R,2R)-2-[4-(2,6-difluorophenyl)-2-methylthiophen-3-yl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176849086
N-[1-[2-[2-(2,6-difluorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848260
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[1-[2-(2-methyl-6-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848561
N-[(3R)-1-[(1S,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 129425838
N-[(3S)-1-[(1R,2R)-2-(5-fluoro-2-phenylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848764
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
N-[(3S)-1-[(1R,2R)-2-(4-fluoro-3-methyl-2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848935
N-[(3R)-1-[(1R,2R)-2-(2-cyclopentylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848875
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[(3S)-1-[2-[2-(2,6-difluorophenyl)phenyl]-3-methylcyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848233
N-[(4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848956

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide (CID 176848939) is N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2c(F)cccc2-c2ccccc2Cl)C1.
What is the InChIKey of N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is DTAUROIOXMXMJH-KBRIMQKVSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S/c1-29(27,28)24-13-9-10-25(12-13)21(26)17-11-16(17)20-15(6-4-8-19(20)23)14-5-2-3-7-18(14)22/h2-8,13,16-17,24H,9-12H2,1H3/t13-,16-,17-/m1/s1.
What are the key properties of N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 436.94 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176848939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).