N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C21H23F3N2O4S — CID 46633074

IUPACN-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(C2CCCN2C(=O)C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-14(25-31(28,29)19-11-4-3-9-17(19)21(22,23)24)20(27)26-12-6-10-18(26)15-7-5-8-16(13-15)30-2/h3-5,7-9,11,13-14,18,25H,6,10,12H2,1-2H3
InChIKeySIBYYQZBAGRPJC-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.74
Rot. Bonds6

About N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 46633074) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID46633074
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(C2CCCN2C(=O)C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-14(25-31(28,29)19-11-4-3-9-17(19)21(22,23)24)20(27)26-12-6-10-18(26)15-7-5-8-16(13-15)30-2/h3-5,7-9,11,13-14,18,25H,6,10,12H2,1-2H3
InChIKeySIBYYQZBAGRPJC-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119651384
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
(2R)-2-imidazol-1-yl-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 94117679
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 60938999
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 91762555
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355103
5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97284050

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 46633074) is N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is COc1cccc(C2CCCN2C(=O)C(C)NS(=O)(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SIBYYQZBAGRPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-14(25-31(28,29)19-11-4-3-9-17(19)21(22,23)24)20(27)26-12-6-10-18(26)15-7-5-8-16(13-15)30-2/h3-5,7-9,11,13-14,18,25H,6,10,12H2,1-2H3.
What are the key properties of N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46633074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).