4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid

C42H36N4O12S2 — CID 158643553

IUPAC4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.COc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/2C21H18N2O6S/c2*1-29-18-6-3-7-19(13-18)30(27,28)23-17-5-2-4-15(12-17)20(24)22-16-10-8-14(9-11-16)21(25)26/h2*2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyIARKRTLODLYAPC-UHFFFAOYSA-N
MW852.90 g/mol
LogP6.89
Rot. Bonds14

About 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid

4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid (PubChem CID 158643553) has the molecular formula C42H36N4O12S2 and a molecular weight of 852.90 g/mol. Its IUPAC name is 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
PubChem CID158643553
Molecular FormulaC42H36N4O12S2
Molecular Weight852.90 g/mol
Exact Mass852.18
IUPAC Name4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
SMILESCOc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.COc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/2C21H18N2O6S/c2*1-29-18-6-3-7-19(13-18)30(27,28)23-17-5-2-4-15(12-17)20(24)22-16-10-8-14(9-11-16)21(25)26/h2*2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyIARKRTLODLYAPC-UHFFFAOYSA-N
XLogP6.89
TPSA243.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 56.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
ethyl 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 67549756
3-(benzenesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 7541945
4-[[3-[(3-acetylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1355824
3-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 5156929
N-(3-methoxyphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27167566
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-[4-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]phenyl]phenyl]benzamide
CID 121043305
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
3-[(3-methoxyphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062201
N-(3-methoxyphenyl)-4-(phenylsulfamoyl)benzamide
CID 27167578
N-(3-bromophenyl)-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26537602
N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7553556

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid (CID 158643553) is 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid is COc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.COc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The InChIKey is IARKRTLODLYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18N2O6S/c2*1-29-18-6-3-7-19(13-18)30(27,28)23-17-5-2-4-15(12-17)20(24)22-16-10-8-14(9-11-16)21(25)26/h2*2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid?
4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid has a molecular weight of 852.90 g/mol, XLogP of 6.89, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 158643553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).