2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide

C13H19F3N2O2S2 — CID 87024775

IUPAC2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H19F3N2O2S2/c1-9-5-12(10(2)21-9)22(19,20)17-6-11-3-4-18(7-11)8-13(14,15)16/h5,11,17H,3-4,6-8H2,1-2H3
InChIKeyVUGWFSXHDFQKBP-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.53
Rot. Bonds5

About 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide

2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide (PubChem CID 87024775) has the molecular formula C13H19F3N2O2S2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide
PubChem CID87024775
Molecular FormulaC13H19F3N2O2S2
Molecular Weight356.44 g/mol
Exact Mass356.08
IUPAC Name2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)s1
InChIInChI=1S/C13H19F3N2O2S2/c1-9-5-12(10(2)21-9)22(19,20)17-6-11-3-4-18(7-11)8-13(14,15)16/h5,11,17H,3-4,6-8H2,1-2H3
InChIKeyVUGWFSXHDFQKBP-UHFFFAOYSA-N
XLogP2.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide (CID 87024775) is 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NCC2CCN(CC(F)(F)F)C2)c(C)s1.
What is the InChIKey of 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide?
The InChIKey is VUGWFSXHDFQKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S2/c1-9-5-12(10(2)21-9)22(19,20)17-6-11-3-4-18(7-11)8-13(14,15)16/h5,11,17H,3-4,6-8H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide?
2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide has a molecular weight of 356.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 87024775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).