4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid

C30H24N2O9S — CID 140551195

IUPAC4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C30H24N2O9S/c1-17-3-7-19(8-4-17)41-20-9-5-18(6-10-20)32-28(34)26-16-22(12-14-24(26)30(37)38)42(39,40)21-11-13-23(29(35)36)25(15-21)27(33)31-2/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyPAGXMTDFFLRZMU-UHFFFAOYSA-N
MW588.59 g/mol
LogP4.63
Rot. Bonds9

About 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid

4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid (PubChem CID 140551195) has the molecular formula C30H24N2O9S and a molecular weight of 588.59 g/mol. Its IUPAC name is 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
PubChem CID140551195
Molecular FormulaC30H24N2O9S
Molecular Weight588.59 g/mol
Exact Mass588.12
IUPAC Name4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(S(=O)(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)ccc1C(=O)O
InChIInChI=1S/C30H24N2O9S/c1-17-3-7-19(8-4-17)41-20-9-5-18(6-10-20)32-28(34)26-16-22(12-14-24(26)30(37)38)42(39,40)21-11-13-23(29(35)36)25(15-21)27(33)31-2/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)
InChIKeyPAGXMTDFFLRZMU-UHFFFAOYSA-N
XLogP4.63
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.59
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 130396430
2-methoxy-N-[4-(3-methylphenoxy)phenyl]-5-sulfamoylbenzamide
CID 9453672
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
[4-[4-[(4-methylphenyl)carbamoyloxy]phenyl]sulfonylphenyl] N-(4-methylphenyl)carbamate
CID 5112420
2-fluoro-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 759350
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
4-[3-[3-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propylcarbamoyl]-4-carboxybenzoyl]-2-(methylcarbamoyl)benzoic acid;4-[4-carboxy-3-[[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoyl]-2-(methylcarbamoyl)benzoic acid;methane
CID 161227667

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid (CID 140551195) is 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(S(=O)(=O)c2ccc(C(=O)O)c(C(=O)Nc3ccc(Oc4ccc(C)cc4)cc3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid?
The InChIKey is PAGXMTDFFLRZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O9S/c1-17-3-7-19(8-4-17)41-20-9-5-18(6-10-20)32-28(34)26-16-22(12-14-24(26)30(37)38)42(39,40)21-11-13-23(29(35)36)25(15-21)27(33)31-2/h3-16H,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38).
What are the key properties of 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid?
4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid has a molecular weight of 588.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 140551195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).