[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate

C28H21Cl2NO5S — CID 23945506

IUPAC[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H21Cl2NO5S/c1-18-3-7-20(8-4-18)27(32)31(37(34,35)26-17-22(29)11-16-25(26)30)23-12-14-24(15-13-23)36-28(33)21-9-5-19(2)6-10-21/h3-17H,1-2H3
InChIKeyPIXGCPRISYNKJV-UHFFFAOYSA-N
MW554.45 g/mol
LogP6.87
Rot. Bonds6

About [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate

[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate (PubChem CID 23945506) has the molecular formula C28H21Cl2NO5S and a molecular weight of 554.45 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate
PubChem CID23945506
Molecular FormulaC28H21Cl2NO5S
Molecular Weight554.45 g/mol
Exact Mass553.05
IUPAC Name[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H21Cl2NO5S/c1-18-3-7-20(8-4-18)27(32)31(37(34,35)26-17-22(29)11-16-25(26)30)23-12-14-24(15-13-23)36-28(33)21-9-5-19(2)6-10-21/h3-17H,1-2H3
InChIKeyPIXGCPRISYNKJV-UHFFFAOYSA-N
XLogP6.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(4-methylbenzoyl)-[4-(4-methylbenzoyl)oxyphenyl]sulfamoyl]benzoic acid
CID 23994055
[4-[(2,5-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]phenyl] pyridine-4-carboxylate
CID 1303935
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55751084

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate (CID 23945506) is [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate?
The InChIKey is PIXGCPRISYNKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO5S/c1-18-3-7-20(8-4-18)27(32)31(37(34,35)26-17-22(29)11-16-25(26)30)23-12-14-24(15-13-23)36-28(33)21-9-5-19(2)6-10-21/h3-17H,1-2H3.
What are the key properties of [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate?
[4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate has a molecular weight of 554.45 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dichlorophenyl)sulfonyl-(4-methylbenzoyl)amino]phenyl] 4-methylbenzoate is sourced from PubChem (CID 23945506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).