[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

C26H25Cl2NO5S — CID 25040108

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-16-5-8-18(26(2,3)4)13-24(16)35(32,33)29-20-10-6-17(7-11-20)25(31)34-15-23(30)21-12-9-19(27)14-22(21)28/h5-14,29H,15H2,1-4H3
InChIKeyKHIXRVVAJBIIOY-UHFFFAOYSA-N
MW534.46 g/mol
LogP6.44
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (PubChem CID 25040108) has the molecular formula C26H25Cl2NO5S and a molecular weight of 534.46 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
PubChem CID25040108
Molecular FormulaC26H25Cl2NO5S
Molecular Weight534.46 g/mol
Exact Mass533.08
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H25Cl2NO5S/c1-16-5-8-18(26(2,3)4)13-24(16)35(32,33)29-20-10-6-17(7-11-20)25(31)34-15-23(30)21-12-9-19(27)14-22(21)28/h5-14,29H,15H2,1-4H3
InChIKeyKHIXRVVAJBIIOY-UHFFFAOYSA-N
XLogP6.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
CID 2493561
propyl 4-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 2842703
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate
CID 25041751
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 24538035
5-tert-butyl-N-(4-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938594
5-tert-butyl-2-methyl-N-[4-[(3-methylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 46657389
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-(1-adamantyl)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 25040903

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate (CID 25040108) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
The InChIKey is KHIXRVVAJBIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO5S/c1-16-5-8-18(26(2,3)4)13-24(16)35(32,33)29-20-10-6-17(7-11-20)25(31)34-15-23(30)21-12-9-19(27)14-22(21)28/h5-14,29H,15H2,1-4H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate has a molecular weight of 534.46 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25040108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).