methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C22H18F3NO4S2 — CID 155718047

IUPACmethyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccs2)c1
InChIInChI=1S/C22H18F3NO4S2/c1-30-21(27)14-6-8-16(13-4-5-13)20(11-14)32(28,29)26-18-12-15(22(23,24)25)7-9-17(18)19-3-2-10-31-19/h2-3,6-13,26H,4-5H2,1H3
InChIKeyNUBCMJRJHCDIDO-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.90
Rot. Bonds6

About methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155718047) has the molecular formula C22H18F3NO4S2 and a molecular weight of 481.52 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155718047
Molecular FormulaC22H18F3NO4S2
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Namemethyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccs2)c1
InChIInChI=1S/C22H18F3NO4S2/c1-30-21(27)14-6-8-16(13-4-5-13)20(11-14)32(28,29)26-18-12-15(22(23,24)25)7-9-17(18)19-3-2-10-31-19/h2-3,6-13,26H,4-5H2,1H3
InChIKeyNUBCMJRJHCDIDO-UHFFFAOYSA-N
XLogP5.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
methyl 4-bromo-3-[[2-phenyl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166018828
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 4-bromo-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271636
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 4-methoxy-3-[[5-(2H-tetrazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoate
CID 155271665
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155718047) is methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-c2cccs2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is NUBCMJRJHCDIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S2/c1-30-21(27)14-6-8-16(13-4-5-13)20(11-14)32(28,29)26-18-12-15(22(23,24)25)7-9-17(18)19-3-2-10-31-19/h2-3,6-13,26H,4-5H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 481.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155718047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).