1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H17F3N2O3S2 — CID 47027455

IUPAC1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCCC2C(=O)NCC(F)(F)F)c(C)s1
InChIInChI=1S/C13H17F3N2O3S2/c1-8-6-11(9(2)22-8)23(20,21)18-5-3-4-10(18)12(19)17-7-13(14,15)16/h6,10H,3-5,7H2,1-2H3,(H,17,19)
InChIKeyDDNRIVKRMFOBDM-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.20
Rot. Bonds4

About 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 47027455) has the molecular formula C13H17F3N2O3S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID47027455
Molecular FormulaC13H17F3N2O3S2
Molecular Weight370.42 g/mol
Exact Mass370.06
IUPAC Name1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CCCC2C(=O)NCC(F)(F)F)c(C)s1
InChIInChI=1S/C13H17F3N2O3S2/c1-8-6-11(9(2)22-8)23(20,21)18-5-3-4-10(18)12(19)17-7-13(14,15)16/h6,10H,3-5,7H2,1-2H3,(H,17,19)
InChIKeyDDNRIVKRMFOBDM-UHFFFAOYSA-N
XLogP2.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999598
(E)-2-(5-methylthiophen-2-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]ethenesulfonamide
CID 9979006
(2S)-1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2517258
(2S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonylpyrrolidine-2-carboxamide
CID 155517136
2,5-dimethyl-N-(2-oxoazepan-3-yl)thiophene-3-sulfonamide
CID 2738669
5-ethyl-N-(5-oxopyrrolidin-3-yl)thiophene-2-sulfonamide
CID 71789129
N-(1,1-dioxothiolan-3-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]acetamide
CID 51103352
5-ethyl-N-[(3S)-5-oxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 95985059
2,5-dimethyl-N-[(3S)-2-oxopyrrolidin-3-yl]thiophene-3-sulfonamide
CID 125435632
2,5-dimethyl-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]thiophene-3-sulfonamide
CID 164643186
N-(2-{5-[(2,2-difluoroethyl)sulfamoyl]thiophen-2-yl}ethyl)-2,2-dimethylpropanamide
CID 121560689
(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70337431

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 47027455) is 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CCCC2C(=O)NCC(F)(F)F)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is DDNRIVKRMFOBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S2/c1-8-6-11(9(2)22-8)23(20,21)18-5-3-4-10(18)12(19)17-7-13(14,15)16/h6,10H,3-5,7H2,1-2H3,(H,17,19).
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47027455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).