N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide

C22H24F2N2O3S — CID 176849050

IUPACN-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
SMILESC[C@@]1(NS(C)(=O)=O)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)C1
InChIInChI=1S/C22H24F2N2O3S/c1-22(25-30(2,28)29)10-11-26(13-22)21(27)17-12-16(17)14-6-3-4-7-15(14)20-18(23)8-5-9-19(20)24/h3-9,16-17,25H,10-13H2,1-2H3/t16-,17+,22+/m0/s1
InChIKeyKILDFOKZXQVCOH-GSHUGGBRSA-N
MW434.51 g/mol
LogP3.28
Rot. Bonds5

About N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide

N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 176849050) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
PubChem CID176849050
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
SMILESC[C@@]1(NS(C)(=O)=O)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)C1
InChIInChI=1S/C22H24F2N2O3S/c1-22(25-30(2,28)29)10-11-26(13-22)21(27)17-12-16(17)14-6-3-4-7-15(14)20-18(23)8-5-9-19(20)24/h3-9,16-17,25H,10-13H2,1-2H3/t16-,17+,22+/m0/s1
InChIKeyKILDFOKZXQVCOH-GSHUGGBRSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
CID 176848813
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]methyl]cyclopropanesulfonamide
CID 176848720
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718
1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256820
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-2-[(sulfinamoylamino)methyl]azetidine
CID 170293937
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695295

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide (CID 176849050) is N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide is C[C@@]1(NS(C)(=O)=O)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)C1.
What is the InChIKey of N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is KILDFOKZXQVCOH-GSHUGGBRSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-22(25-30(2,28)29)10-11-26(13-22)21(27)17-12-16(17)14-6-3-4-7-15(14)20-18(23)8-5-9-19(20)24/h3-9,16-17,25H,10-13H2,1-2H3/t16-,17+,22+/m0/s1.
What are the key properties of N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide?
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.28, 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-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).