[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C17H17ClN2O5S — CID 2615177

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1C
InChIInChI=1S/C17H17ClN2O5S/c1-10-3-5-13(7-11(10)2)20-16(21)9-25-17(22)12-4-6-14(18)15(8-12)26(19,23)24/h3-8H,9H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyXSMZKPYNKLIHQN-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.40
Rot. Bonds5

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2615177) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2615177
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1C
InChIInChI=1S/C17H17ClN2O5S/c1-10-3-5-13(7-11(10)2)20-16(21)9-25-17(22)12-4-6-14(18)15(8-12)26(19,23)24/h3-8H,9H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyXSMZKPYNKLIHQN-UHFFFAOYSA-N
XLogP2.40
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16598073
[2-(2,6-diethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615233
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16558786
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568897

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 2615177) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is XSMZKPYNKLIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-10-3-5-13(7-11(10)2)20-16(21)9-25-17(22)12-4-6-14(18)15(8-12)26(19,23)24/h3-8H,9H2,1-2H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2615177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).