3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid

C20H18N2O7S2 — CID 2414183

IUPAC3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H18N2O7S2/c1-29-17-9-5-15(6-10-17)21-30(25,26)18-11-7-16(8-12-18)22-31(27,28)19-4-2-3-14(13-19)20(23)24/h2-13,21-22H,1H3,(H,23,24)
InChIKeyCWAGXDACWXJOBC-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.99
Rot. Bonds8

About 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid

3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 2414183) has the molecular formula C20H18N2O7S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID2414183
Molecular FormulaC20H18N2O7S2
Molecular Weight462.51 g/mol
Exact Mass462.06
IUPAC Name3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C20H18N2O7S2/c1-29-17-9-5-15(6-10-17)21-30(25,26)18-11-7-16(8-12-18)22-31(27,28)19-4-2-3-14(13-19)20(23)24/h2-13,21-22H,1H3,(H,23,24)
InChIKeyCWAGXDACWXJOBC-UHFFFAOYSA-N
XLogP2.99
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
N-cyclopentyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 9164188
3-[(4-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 55985947
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18158891
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
4-methoxy-N-phenylbenzenesulfonamide
CID 835273

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (CID 2414183) is 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is CWAGXDACWXJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7S2/c1-29-17-9-5-15(6-10-17)21-30(25,26)18-11-7-16(8-12-18)22-31(27,28)19-4-2-3-14(13-19)20(23)24/h2-13,21-22H,1H3,(H,23,24).
What are the key properties of 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 2414183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).