4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid

C23H14F5NO4S2 — CID 87198913

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C23H14F5NO4S2/c1-11-14-4-2-3-5-16(14)34-22(11)29(10-15-17(24)19(26)21(28)20(27)18(15)25)35(32,33)13-8-6-12(7-9-13)23(30)31/h2-9H,10H2,1H3,(H,30,31)
InChIKeyMAAXLLDOCCPYLA-UHFFFAOYSA-N
MW527.49 g/mol
LogP6.00
Rot. Bonds6

About 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid

4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 87198913) has the molecular formula C23H14F5NO4S2 and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid
PubChem CID87198913
Molecular FormulaC23H14F5NO4S2
Molecular Weight527.49 g/mol
Exact Mass527.03
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C23H14F5NO4S2/c1-11-14-4-2-3-5-16(14)34-22(11)29(10-15-17(24)19(26)21(28)20(27)18(15)25)35(32,33)13-8-6-12(7-9-13)23(30)31/h2-9H,10H2,1H3,(H,30,31)
InChIKeyMAAXLLDOCCPYLA-UHFFFAOYSA-N
XLogP6.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid (CID 87198913) is 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid is Cc1c(N(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is MAAXLLDOCCPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5NO4S2/c1-11-14-4-2-3-5-16(14)34-22(11)29(10-15-17(24)19(26)21(28)20(27)18(15)25)35(32,33)13-8-6-12(7-9-13)23(30)31/h2-9H,10H2,1H3,(H,30,31).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid?
4-[(3-methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 527.49 g/mol, XLogP of 6.00, 6 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)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 87198913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).