2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide

C16H18F3NO4S3 — CID 166318479

IUPAC2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NS(=O)(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C16H18F3NO4S3/c1-10-9-14(11(2)25-10)27(23,24)20-26(21,22)13-7-5-12(6-8-13)15(3,4)16(17,18)19/h5-9,20H,1-4H3
InChIKeyHDSGDNDSICBTJJ-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.87
Rot. Bonds5

About 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide

2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide (PubChem CID 166318479) has the molecular formula C16H18F3NO4S3 and a molecular weight of 441.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide
PubChem CID166318479
Molecular FormulaC16H18F3NO4S3
Molecular Weight441.52 g/mol
Exact Mass441.04
IUPAC Name2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NS(=O)(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C16H18F3NO4S3/c1-10-9-14(11(2)25-10)27(23,24)20-26(21,22)13-7-5-12(6-8-13)15(3,4)16(17,18)19/h5-9,20H,1-4H3
InChIKeyHDSGDNDSICBTJJ-UHFFFAOYSA-N
XLogP3.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide (CID 166318479) is 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NS(=O)(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)c(C)s1.
What is the InChIKey of 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide?
The InChIKey is HDSGDNDSICBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4S3/c1-10-9-14(11(2)25-10)27(23,24)20-26(21,22)13-7-5-12(6-8-13)15(3,4)16(17,18)19/h5-9,20H,1-4H3.
What are the key properties of 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide?
2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide has a molecular weight of 441.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]sulfonylthiophene-3-sulfonamide is sourced from PubChem (CID 166318479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).