4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid

C20H18F3NO4S2 — CID 66907374

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C20H18F3NO4S2/c1-13-16-5-2-3-6-17(16)29-18(13)24(12-4-11-20(21,22)23)30(27,28)15-9-7-14(8-10-15)19(25)26/h2-3,5-10H,4,11-12H2,1H3,(H,25,26)
InChIKeyKNZJBYQMVXQOMB-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.45
Rot. Bonds7

About 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid

4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid (PubChem CID 66907374) has the molecular formula C20H18F3NO4S2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
PubChem CID66907374
Molecular FormulaC20H18F3NO4S2
Molecular Weight457.50 g/mol
Exact Mass457.06
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
SMILESCc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C20H18F3NO4S2/c1-13-16-5-2-3-6-17(16)29-18(13)24(12-4-11-20(21,22)23)30(27,28)15-9-7-14(8-10-15)19(25)26/h2-3,5-10H,4,11-12H2,1H3,(H,25,26)
InChIKeyKNZJBYQMVXQOMB-UHFFFAOYSA-N
XLogP5.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
N-(3-methyl-1-benzothiophen-2-yl)-2-oxo-N-(4,4,4-trifluorobutyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 66907971
4-[(3-bromo-1-benzothiophen-2-yl)-propylsulfamoyl]benzoic acid
CID 66907444
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
2,2,2-trifluoro-N-(3-methyl-1-benzothiophen-2-yl)-N-(5,5,5-trifluoropentyl)ethanesulfonamide
CID 87199073
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 77215408
4-[2-cyclopropylethyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 66907681
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
3,4-difluoro-N-(2-fluoroethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 87199064
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-4-thiomorpholin-4-ylbenzenesulfonamide
CID 66906783

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid (CID 66907374) is 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid is Cc1c(N(CCCC(F)(F)F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid?
The InChIKey is KNZJBYQMVXQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4S2/c1-13-16-5-2-3-6-17(16)29-18(13)24(12-4-11-20(21,22)23)30(27,28)15-9-7-14(8-10-15)19(25)26/h2-3,5-10H,4,11-12H2,1H3,(H,25,26).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid has a molecular weight of 457.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66907374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).