(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C16H21F3N2O3S — CID 18774718

IUPAC(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-3-11(2)20-15(22)13-8-6-10-21(13)25(23,24)14-9-5-4-7-12(14)16(17,18)19/h4-5,7,9,11,13H,3,6,8,10H2,1-2H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyVQBAKHWCUHGKKU-YUZLPWPTSA-N
MW378.42 g/mol
LogP2.77
Rot. Bonds5

About (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18774718) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID18774718
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-3-11(2)20-15(22)13-8-6-10-21(13)25(23,24)14-9-5-4-7-12(14)16(17,18)19/h4-5,7,9,11,13H,3,6,8,10H2,1-2H3,(H,20,22)/t11?,13-/m0/s1
InChIKeyVQBAKHWCUHGKKU-YUZLPWPTSA-N
XLogP2.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18774718) is (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCC(C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VQBAKHWCUHGKKU-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-3-11(2)20-15(22)13-8-6-10-21(13)25(23,24)14-9-5-4-7-12(14)16(17,18)19/h4-5,7,9,11,13H,3,6,8,10H2,1-2H3,(H,20,22)/t11?,13-/m0/s1.
What are the key properties of (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butan-2-yl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18774718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).