butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate

C24H28F3N3O4S2 — CID 90837412

IUPACbutyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(CC(C)C)sc(S(N)(=O)=O)c1-c1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C24H28F3N3O4S2/c1-4-5-11-34-22(31)21-18(12-15(2)3)35-23(36(28,32)33)20(21)17-8-6-7-16(13-17)14-30-10-9-19(29-30)24(25,26)27/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H2,28,32,33)
InChIKeyGIGOGEXONBALQA-UHFFFAOYSA-N
MW543.63 g/mol
LogP5.48
Rot. Bonds10

About butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate

butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate (PubChem CID 90837412) has the molecular formula C24H28F3N3O4S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate
PubChem CID90837412
Molecular FormulaC24H28F3N3O4S2
Molecular Weight543.63 g/mol
Exact Mass543.15
IUPAC Namebutyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(CC(C)C)sc(S(N)(=O)=O)c1-c1cccc(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C24H28F3N3O4S2/c1-4-5-11-34-22(31)21-18(12-15(2)3)35-23(36(28,32)33)20(21)17-8-6-7-16(13-17)14-30-10-9-19(29-30)24(25,26)27/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H2,28,32,33)
InChIKeyGIGOGEXONBALQA-UHFFFAOYSA-N
XLogP5.48
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate?
The IUPAC name of butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate (CID 90837412) is butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate?
The canonical SMILES for butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate is CCCCOC(=O)c1c(CC(C)C)sc(S(N)(=O)=O)c1-c1cccc(Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate?
The InChIKey is GIGOGEXONBALQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4S2/c1-4-5-11-34-22(31)21-18(12-15(2)3)35-23(36(28,32)33)20(21)17-8-6-7-16(13-17)14-30-10-9-19(29-30)24(25,26)27/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H2,28,32,33).
What are the key properties of butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate?
butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 90837412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).