2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid

C29H22ClNO7S — CID 23994055

IUPAC2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C29H22ClNO7S/c1-18-3-7-20(8-4-18)27(32)31(39(36,37)24-15-16-26(30)25(17-24)28(33)34)22-11-13-23(14-12-22)38-29(35)21-9-5-19(2)6-10-21/h3-17H,1-2H3,(H,33,34)
InChIKeyGMRABLNLVVTQBQ-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.91
Rot. Bonds7

About 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid

2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid (PubChem CID 23994055) has the molecular formula C29H22ClNO7S and a molecular weight of 564.02 g/mol. Its IUPAC name is 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
PubChem CID23994055
Molecular FormulaC29H22ClNO7S
Molecular Weight564.02 g/mol
Exact Mass563.08
IUPAC Name2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C29H22ClNO7S/c1-18-3-7-20(8-4-18)27(32)31(39(36,37)24-15-16-26(30)25(17-24)28(33)34)22-11-13-23(14-12-22)38-29(35)21-9-5-19(2)6-10-21/h3-17H,1-2H3,(H,33,34)
InChIKeyGMRABLNLVVTQBQ-UHFFFAOYSA-N
XLogP5.91
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate
CID 23945506
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
CID 1303935
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-phenylbenzamide
CID 19211132
(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2710036
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
4-tert-butyl-N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19211038
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
5-[1-carboxyethyl-(4-methylphenyl)sulfonylamino]-2-chlorobenzoic acid
CID 50894699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid (CID 23994055) is 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid is Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccc(Cl)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid?
The InChIKey is GMRABLNLVVTQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO7S/c1-18-3-7-20(8-4-18)27(32)31(39(36,37)24-15-16-26(30)25(17-24)28(33)34)22-11-13-23(14-12-22)38-29(35)21-9-5-19(2)6-10-21/h3-17H,1-2H3,(H,33,34).
What are the key properties of 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid?
2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid has a molecular weight of 564.02 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 23994055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).