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

C17H15ClN2O5S — CID 8631211

IUPAC(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCc2ccccc2C#N)ccc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-20(24-2)26(22,23)16-9-12(7-8-15(16)18)17(21)25-11-14-6-4-3-5-13(14)10-19/h3-9H,11H2,1-2H3
InChIKeyLHUKYQUOXBQMPV-UHFFFAOYSA-N
MW394.84 g/mol
LogP2.75
Rot. Bonds6

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

(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8631211) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8631211
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCc2ccccc2C#N)ccc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-20(24-2)26(22,23)16-9-12(7-8-15(16)18)17(21)25-11-14-6-4-3-5-13(14)10-19/h3-9H,11H2,1-2H3
InChIKeyLHUKYQUOXBQMPV-UHFFFAOYSA-N
XLogP2.75
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2652331
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738655
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8631211) is (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OCc2ccccc2C#N)ccc1Cl.
What is the InChIKey of (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is LHUKYQUOXBQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-20(24-2)26(22,23)16-9-12(7-8-15(16)18)17(21)25-11-14-6-4-3-5-13(14)10-19/h3-9H,11H2,1-2H3.
What are the key properties of (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 394.84 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8631211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).