[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C14H16ClN3O5S — CID 7823635

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1Cl
InChIInChI=1S/C14H16ClN3O5S/c1-17-24(21,22)12-8-10(4-5-11(12)15)14(20)23-9-13(19)18(2)7-3-6-16/h4-5,8,17H,3,7,9H2,1-2H3
InChIKeyREUIHMQRFQZZFA-UHFFFAOYSA-N
MW373.82 g/mol
LogP0.78
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823635) has the molecular formula C14H16ClN3O5S and a molecular weight of 373.82 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823635
Molecular FormulaC14H16ClN3O5S
Molecular Weight373.82 g/mol
Exact Mass373.05
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1Cl
InChIInChI=1S/C14H16ClN3O5S/c1-17-24(21,22)12-8-10(4-5-11(12)15)14(20)23-9-13(19)18(2)7-3-6-16/h4-5,8,17H,3,7,9H2,1-2H3
InChIKeyREUIHMQRFQZZFA-UHFFFAOYSA-N
XLogP0.78
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[butyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9332349
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 4000797
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823635) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1Cl.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is REUIHMQRFQZZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5S/c1-17-24(21,22)12-8-10(4-5-11(12)15)14(20)23-9-13(19)18(2)7-3-6-16/h4-5,8,17H,3,7,9H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 373.82 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).