2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid

C28H22Cl2N2O7S — CID 44513543

IUPAC2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(NC(=O)c4cc(Cl)ccc4Cl)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C28H22Cl2N2O7S/c1-32(40(36,37)22-11-8-19(38-2)9-12-22)18-4-6-20(7-5-18)39-21-10-14-26(24(16-21)28(34)35)31-27(33)23-15-17(29)3-13-25(23)30/h3-16H,1-2H3,(H,31,33)(H,34,35)
InChIKeyDEKAJTFCHHXTTN-UHFFFAOYSA-N
MW601.46 g/mol
LogP6.57
Rot. Bonds9

About 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid

2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid (PubChem CID 44513543) has the molecular formula C28H22Cl2N2O7S and a molecular weight of 601.46 g/mol. Its IUPAC name is 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid
PubChem CID44513543
Molecular FormulaC28H22Cl2N2O7S
Molecular Weight601.46 g/mol
Exact Mass600.05
IUPAC Name2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(NC(=O)c4cc(Cl)ccc4Cl)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C28H22Cl2N2O7S/c1-32(40(36,37)22-11-8-19(38-2)9-12-22)18-4-6-20(7-5-18)39-21-10-14-26(24(16-21)28(34)35)31-27(33)23-15-17(29)3-13-25(23)30/h3-16H,1-2H3,(H,31,33)(H,34,35)
InChIKeyDEKAJTFCHHXTTN-UHFFFAOYSA-N
XLogP6.57
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.46
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid with MolForge

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Related Compounds

N-(2,5-dichlorophenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265291
2-chloro-N-(4-fluoro-2-methylphenyl)-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 16551413
N-(5-chloro-2-methylphenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1255251
2-chloro-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoic acid
CID 100552922
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(4-fluorophenyl)-methylsulfamoyl]benzamide
CID 2709372
2-chloro-N-(1-cyclopropylethyl)-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17473386
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2435577
N-(4-acetyl-1,3-thiazol-2-yl)-2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 55435213
2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55581937
2,5-dichloro-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 9494815
2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26119216
methyl 1-[[2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]cyclopentane-1-carboxylate
CID 55561055

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The IUPAC name of 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid (CID 44513543) is 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid.
What is the SMILES notation for 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The canonical SMILES for 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid is COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(NC(=O)c4cc(Cl)ccc4Cl)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
The InChIKey is DEKAJTFCHHXTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O7S/c1-32(40(36,37)22-11-8-19(38-2)9-12-22)18-4-6-20(7-5-18)39-21-10-14-26(24(16-21)28(34)35)31-27(33)23-15-17(29)3-13-25(23)30/h3-16H,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid?
2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid has a molecular weight of 601.46 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid is sourced from PubChem (CID 44513543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).