N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

C21H21F3N2O3S — CID 176848761

IUPACN-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CC[C@H](NS(=O)(=O)CF)C1
InChIInChI=1S/C21H21F3N2O3S/c22-12-30(28,29)25-13-8-9-26(11-13)21(27)17-10-16(17)14-4-1-2-5-15(14)20-18(23)6-3-7-19(20)24/h1-7,13,16-17,25H,8-12H2/t13-,16-,17+/m0/s1
InChIKeyDIXNNWHTICTTQN-RRQGHBQHSA-N
MW438.47 g/mol
LogP3.18
Rot. Bonds6

About N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide

N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (PubChem CID 176848761) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
PubChem CID176848761
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC NameN-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
SMILESO=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CC[C@H](NS(=O)(=O)CF)C1
InChIInChI=1S/C21H21F3N2O3S/c22-12-30(28,29)25-13-8-9-26(11-13)21(27)17-10-16(17)14-4-1-2-5-15(14)20-18(23)6-3-7-19(20)24/h1-7,13,16-17,25H,8-12H2/t13-,16-,17+/m0/s1
InChIKeyDIXNNWHTICTTQN-RRQGHBQHSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718
[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141655
N-[(3R)-1-[(1R,2R)-2-[2-(2-chlorophenyl)-6-fluorophenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848939
N-[(3S)-1-[2-[2-(2,6-difluorophenyl)phenyl]-3-methylcyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848233
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-(4-methylphenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176848633
N-[(3S)-1-[(1S,2S)-2-(2-phenylphenyl)cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849179
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]methyl]cyclopropanesulfonamide
CID 176848720
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The IUPAC name of N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide (CID 176848761) is N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The canonical SMILES for N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide is O=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CC[C@H](NS(=O)(=O)CF)C1.
What is the InChIKey of N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
The InChIKey is DIXNNWHTICTTQN-RRQGHBQHSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c22-12-30(28,29)25-13-8-9-26(11-13)21(27)17-10-16(17)14-4-1-2-5-15(14)20-18(23)6-3-7-19(20)24/h1-7,13,16-17,25H,8-12H2/t13-,16-,17+/m0/s1.
What are the key properties of N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide?
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide is sourced from PubChem (CID 176848761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).