[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

C23H21ClN2O5S — CID 29141441

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H21ClN2O5S/c1-16-20(24)11-6-12-21(16)26-22(27)15-31-23(28)18-9-5-10-19(13-18)32(29,30)25-14-17-7-3-2-4-8-17/h2-13,25H,14-15H2,1H3,(H,26,27)
InChIKeyBJFIOLGWEIOIAV-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.92
Rot. Bonds8

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 29141441) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID29141441
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H21ClN2O5S/c1-16-20(24)11-6-12-21(16)26-22(27)15-31-23(28)18-9-5-10-19(13-18)32(29,30)25-14-17-7-3-2-4-8-17/h2-13,25H,14-15H2,1H3,(H,26,27)
InChIKeyBJFIOLGWEIOIAV-UHFFFAOYSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2382502
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520931
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2390317
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2388022

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate (CID 29141441) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is BJFIOLGWEIOIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-16-20(24)11-6-12-21(16)26-22(27)15-31-23(28)18-9-5-10-19(13-18)32(29,30)25-14-17-7-3-2-4-8-17/h2-13,25H,14-15H2,1H3,(H,26,27).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 472.95 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 29141441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).