4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid

C14H13ClN2O7S2 — CID 100820520

IUPAC4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13ClN2O7S2/c1-24-12-5-3-9(25(16,20)21)7-11(12)17-26(22,23)13-6-8(14(18)19)2-4-10(13)15/h2-7,17H,1H3,(H,18,19)(H2,16,20,21)
InChIKeyKFFHPODJGYZDAC-UHFFFAOYSA-N
MW420.85 g/mol
LogP1.50
Rot. Bonds6

About 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid

4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid (PubChem CID 100820520) has the molecular formula C14H13ClN2O7S2 and a molecular weight of 420.85 g/mol. Its IUPAC name is 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid
PubChem CID100820520
Molecular FormulaC14H13ClN2O7S2
Molecular Weight420.85 g/mol
Exact Mass419.99
IUPAC Name4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H13ClN2O7S2/c1-24-12-5-3-9(25(16,20)21)7-11(12)17-26(22,23)13-6-8(14(18)19)2-4-10(13)15/h2-7,17H,1H3,(H,18,19)(H2,16,20,21)
InChIKeyKFFHPODJGYZDAC-UHFFFAOYSA-N
XLogP1.50
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-4-chloro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 4845355
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
4-chloro-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 4097318
3-[(3-chloro-2-methoxyphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 56798967
4-chloro-N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 46525468
3-(tert-butylsulfamoylamino)-4-methoxybenzenesulfonamide
CID 114812448
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
4-chloro-3-[(4-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 63327821
2,4-dichloro-5-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoic acid
CID 2471817
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid (CID 100820520) is 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid is COc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid?
The InChIKey is KFFHPODJGYZDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O7S2/c1-24-12-5-3-9(25(16,20)21)7-11(12)17-26(22,23)13-6-8(14(18)19)2-4-10(13)15/h2-7,17H,1H3,(H,18,19)(H2,16,20,21).
What are the key properties of 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid?
4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid has a molecular weight of 420.85 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-methoxy-5-sulfamoylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 100820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).