[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C27H25Cl2NO5S — CID 2466330

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C27H25Cl2NO5S/c1-5-12-30(21-8-6-20(28)7-9-21)36(33,34)22-10-11-25(29)24(15-22)27(32)35-16-26(31)23-14-18(3)17(2)13-19(23)4/h5-11,13-15H,1,12,16H2,2-4H3
InChIKeyDQZUKOKARRUYNU-UHFFFAOYSA-N
MW546.47 g/mol
LogP6.34
Rot. Bonds9

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 2466330) has the molecular formula C27H25Cl2NO5S and a molecular weight of 546.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID2466330
Molecular FormulaC27H25Cl2NO5S
Molecular Weight546.47 g/mol
Exact Mass545.08
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1
InChIInChI=1S/C27H25Cl2NO5S/c1-5-12-30(21-8-6-20(28)7-9-21)36(33,34)22-10-11-25(29)24(15-22)27(32)35-16-26(31)23-14-18(3)17(2)13-19(23)4/h5-11,13-15H,1,12,16H2,2-4H3
InChIKeyDQZUKOKARRUYNU-UHFFFAOYSA-N
XLogP6.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 27952865
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
[(3R)-2-oxooxolan-3-yl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2615058
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923
(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42977798
N-benzyl-2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 3277354
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16591299

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 2466330) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2cc(C)c(C)cc2C)c1.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is DQZUKOKARRUYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO5S/c1-5-12-30(21-8-6-20(28)7-9-21)36(33,34)22-10-11-25(29)24(15-22)27(32)35-16-26(31)23-14-18(3)17(2)13-19(23)4/h5-11,13-15H,1,12,16H2,2-4H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 546.47 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 2466330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).