methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

C22H20F3NO4S2 — CID 2811381

IUPACmethyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C22H20F3NO4S2/c1-13(2)14-4-8-16(9-5-14)26-32(28,29)17-10-6-15(7-11-17)18-12-19(21(27)30-3)31-20(18)22(23,24)25/h4-13,26H,1-3H3
InChIKeyKGBFKBKELJZHLD-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.14
Rot. Bonds6

About methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2811381) has the molecular formula C22H20F3NO4S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2811381
Molecular FormulaC22H20F3NO4S2
Molecular Weight483.53 g/mol
Exact Mass483.08
IUPAC Namemethyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2)c(C(F)(F)F)s1
InChIInChI=1S/C22H20F3NO4S2/c1-13(2)14-4-8-16(9-5-14)26-32(28,29)17-10-6-15(7-11-17)18-12-19(21(27)30-3)31-20(18)22(23,24)25/h4-13,26H,1-3H3
InChIKeyKGBFKBKELJZHLD-UHFFFAOYSA-N
XLogP6.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000740
methyl 4-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832177
N-(3,4-difluorophenyl)-4-propan-2-ylbenzenesulfonamide
CID 4797328
methyl 3-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]thiophene-2-carboxylate
CID 8842307
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
dipropan-2-yl 5-[(4-propan-2-ylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773039
N-(3-hydroxy-4-methoxyphenyl)-4-propan-2-ylbenzenesulfonamide
CID 8518583
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2811381) is methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2)c(C(F)(F)F)s1.
What is the InChIKey of methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is KGBFKBKELJZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S2/c1-13(2)14-4-8-16(9-5-14)26-32(28,29)17-10-6-15(7-11-17)18-12-19(21(27)30-3)31-20(18)22(23,24)25/h4-13,26H,1-3H3.
What are the key properties of methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2811381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).