3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid

C17H12Cl2N2O5S2 — CID 11561635

IUPAC3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C17H12Cl2N2O5S2/c1-8-2-3-9(17(23)24)6-13(8)28(25,26)21-20-16(22)15-14(19)11-7-10(18)4-5-12(11)27-15/h2-7,21H,1H3,(H,20,22)(H,23,24)
InChIKeyHPMITESRHGHAHA-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.84
Rot. Bonds5

About 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid

3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid (PubChem CID 11561635) has the molecular formula C17H12Cl2N2O5S2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid
PubChem CID11561635
Molecular FormulaC17H12Cl2N2O5S2
Molecular Weight459.33 g/mol
Exact Mass457.96
IUPAC Name3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1sc2ccc(Cl)cc2c1Cl
InChIInChI=1S/C17H12Cl2N2O5S2/c1-8-2-3-9(17(23)24)6-13(8)28(25,26)21-20-16(22)15-14(19)11-7-10(18)4-5-12(11)27-15/h2-7,21H,1H3,(H,20,22)(H,23,24)
InChIKeyHPMITESRHGHAHA-UHFFFAOYSA-N
XLogP3.84
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(furan-2-carbonylamino)sulfamoyl]-4-methylbenzoic acid
CID 24502103
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-chloro-3-[[(4-hydroxybenzoyl)amino]sulfamoyl]benzoic acid
CID 100820484
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
[(5-chloro-2-methylphenyl)sulfonylamino]thiourea
CID 65214426
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11775140
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid (CID 11561635) is 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NNC(=O)c1sc2ccc(Cl)cc2c1Cl.
What is the InChIKey of 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is HPMITESRHGHAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5S2/c1-8-2-3-9(17(23)24)6-13(8)28(25,26)21-20-16(22)15-14(19)11-7-10(18)4-5-12(11)27-15/h2-7,21H,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid?
3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 459.33 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 11561635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).