2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C19H19F3N2O3S — CID 71805912

IUPAC2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)14-6-4-7-15(12-14)23-18(25)24-11-5-8-16(24)13-28(26,27)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,23,25)
InChIKeyUICISDQUNQSUCK-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.18
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 71805912) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID71805912
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)14-6-4-7-15(12-14)23-18(25)24-11-5-8-16(24)13-28(26,27)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,23,25)
InChIKeyUICISDQUNQSUCK-UHFFFAOYSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
(2S)-2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97277081
2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72887597
2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805623
(2S,3S)-2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97083086
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90585805
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
(2R)-2-(benzenesulfonylmethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 97415022

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 71805912) is 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is UICISDQUNQSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c20-19(21,22)14-6-4-7-15(12-14)23-18(25)24-11-5-8-16(24)13-28(26,27)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,23,25).
What are the key properties of 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71805912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).