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

C23H17F2NO4S2 — CID 66907371

IUPAC4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C23H17F2NO4S2/c1-14-18-4-2-3-5-21(18)31-22(14)26(13-15-6-11-19(24)20(25)12-15)32(29,30)17-9-7-16(8-10-17)23(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyAPVBIWKDGLITBN-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.58
Rot. Bonds6

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

4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (PubChem CID 66907371) has the molecular formula C23H17F2NO4S2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
PubChem CID66907371
Molecular FormulaC23H17F2NO4S2
Molecular Weight473.52 g/mol
Exact Mass473.06
IUPAC Name4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C23H17F2NO4S2/c1-14-18-4-2-3-5-21(18)31-22(14)26(13-15-6-11-19(24)20(25)12-15)32(29,30)17-9-7-16(8-10-17)23(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyAPVBIWKDGLITBN-UHFFFAOYSA-N
XLogP5.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (CID 66907371) is 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The InChIKey is APVBIWKDGLITBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO4S2/c1-14-18-4-2-3-5-21(18)31-22(14)26(13-15-6-11-19(24)20(25)12-15)32(29,30)17-9-7-16(8-10-17)23(27)28/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid has a molecular weight of 473.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66907371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).