[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C17H16Cl2N2O6S — CID 27738423

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O6S/c1-21(26-2)28(24,25)15-9-11(3-8-14(15)19)17(23)27-10-16(22)20-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyBARBNCLHWAYOHA-UHFFFAOYSA-N
MW447.30 g/mol
LogP2.97
Rot. Bonds7

About [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 27738423) has the molecular formula C17H16Cl2N2O6S and a molecular weight of 447.30 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID27738423
Molecular FormulaC17H16Cl2N2O6S
Molecular Weight447.30 g/mol
Exact Mass446.01
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O6S/c1-21(26-2)28(24,25)15-9-11(3-8-14(15)19)17(23)27-10-16(22)20-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyBARBNCLHWAYOHA-UHFFFAOYSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 9158529
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 27738423) is [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is BARBNCLHWAYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O6S/c1-21(26-2)28(24,25)15-9-11(3-8-14(15)19)17(23)27-10-16(22)20-13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 447.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 27738423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).