N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide

C15H21F3N2O3S2 — CID 60608868

IUPACN-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C15H21F3N2O3S2/c1-3-19(10-8-15(16,17)18)14(21)12-5-4-9-20(12)25(22,23)13-7-6-11(2)24-13/h6-7,12H,3-5,8-10H2,1-2H3
InChIKeyANBLRTRTWICPAN-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.01
Rot. Bonds6

About N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide

N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide (PubChem CID 60608868) has the molecular formula C15H21F3N2O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide
PubChem CID60608868
Molecular FormulaC15H21F3N2O3S2
Molecular Weight398.47 g/mol
Exact Mass398.09
IUPAC NameN-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C15H21F3N2O3S2/c1-3-19(10-8-15(16,17)18)14(21)12-5-4-9-20(12)25(22,23)13-7-6-11(2)24-13/h6-7,12H,3-5,8-10H2,1-2H3
InChIKeyANBLRTRTWICPAN-UHFFFAOYSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
CID 155517136
N,N-dimethyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 2386427
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47027455
[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 16298246
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 18162229
[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 25437114
[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 25437120
N,N-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 48560477
1-(5-ethylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 51121896
(2R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 52244604
(2S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 52244605
(2R)-1-(5-ethylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 52410903

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide (CID 60608868) is N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide is CCN(CCC(F)(F)F)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1.
What is the InChIKey of N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide?
The InChIKey is ANBLRTRTWICPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3S2/c1-3-19(10-8-15(16,17)18)14(21)12-5-4-9-20(12)25(22,23)13-7-6-11(2)24-13/h6-7,12H,3-5,8-10H2,1-2H3.
What are the key properties of N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide?
N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 60608868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).