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

C13H15ClN2O4S — CID 51107312

IUPACmethyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(C)C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-9(7-15)8-16(2)21(18,19)12-5-4-10(6-11(12)14)13(17)20-3/h4-6,9H,8H2,1-3H3
InChIKeyKFFLQELHQQPHJX-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.91
Rot. Bonds5

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

methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate (PubChem CID 51107312) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
PubChem CID51107312
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Namemethyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)CC(C)C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-9(7-15)8-16(2)21(18,19)12-5-4-10(6-11(12)14)13(17)20-3/h4-6,9H,8H2,1-3H3
InChIKeyKFFLQELHQQPHJX-UHFFFAOYSA-N
XLogP1.91
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
CID 94813167
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 103833465
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 99802892
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
4-amino-2,6-dichloro-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 61139208
methyl 4-chloro-3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 30872480
3-acetyl-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 47204653
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate (CID 51107312) is methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)CC(C)C#N)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate?
The InChIKey is KFFLQELHQQPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9(7-15)8-16(2)21(18,19)12-5-4-10(6-11(12)14)13(17)20-3/h4-6,9H,8H2,1-3H3.
What are the key properties of methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate?
methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate has a molecular weight of 330.79 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 51107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).