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

C14H17ClN2O4S — CID 94813167

IUPACmethyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
SMILESCCN(C[C@@H](C)C#N)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C14H17ClN2O4S/c1-4-17(9-10(2)8-16)22(19,20)13-6-5-11(7-12(13)15)14(18)21-3/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyGGIWQNLJDHPREN-JTQLQIEISA-N
MW344.82 g/mol
LogP2.30
Rot. Bonds6

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

methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate (PubChem CID 94813167) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
PubChem CID94813167
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Namemethyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate
SMILESCCN(C[C@@H](C)C#N)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C14H17ClN2O4S/c1-4-17(9-10(2)8-16)22(19,20)13-6-5-11(7-12(13)15)14(18)21-3/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyGGIWQNLJDHPREN-JTQLQIEISA-N
XLogP2.30
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
2,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387966
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
2-amino-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61138586
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
3,5-dichloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387979
4-chloro-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 47387960
methyl 4-chloro-3-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 52575980
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
methyl 3-chloro-4-[cyclobutylmethyl-[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 99802892

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate (CID 94813167) is methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate is CCN(C[C@@H](C)C#N)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate?
The InChIKey is GGIWQNLJDHPREN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-4-17(9-10(2)8-16)22(19,20)13-6-5-11(7-12(13)15)14(18)21-3/h5-7,10H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate?
methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate has a molecular weight of 344.82 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[(2R)-2-cyanopropyl]-ethylsulfamoyl]benzoate is sourced from PubChem (CID 94813167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).