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

C13H19ClN2O4S — CID 120716497

IUPACmethyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-3-6-15-7-8-16-21(18,19)12-5-4-10(9-11(12)14)13(17)20-2/h4-5,9,15-16H,3,6-8H2,1-2H3
InChIKeyOBMKAKCVRZANBD-UHFFFAOYSA-N
MW334.83 g/mol
LogP1.40
Rot. Bonds8

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

methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate (PubChem CID 120716497) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
PubChem CID120716497
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Namemethyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1Cl
InChIInChI=1S/C13H19ClN2O4S/c1-3-6-15-7-8-16-21(18,19)12-5-4-10(9-11(12)14)13(17)20-2/h4-5,9,15-16H,3,6-8H2,1-2H3
InChIKeyOBMKAKCVRZANBD-UHFFFAOYSA-N
XLogP1.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
2-chloro-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715884
ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716016
dimethyl 2-[2-(ethylamino)ethylsulfamoyl]benzene-1,4-dicarboxylate
CID 119973483
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
CID 51107350
2-chloro-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide
CID 83039829

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate (CID 120716497) is methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate is CCCNCCNS(=O)(=O)c1ccc(C(=O)OC)cc1Cl.
What is the InChIKey of methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate?
The InChIKey is OBMKAKCVRZANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-3-6-15-7-8-16-21(18,19)12-5-4-10(9-11(12)14)13(17)20-2/h4-5,9,15-16H,3,6-8H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate?
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate has a molecular weight of 334.83 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate is sourced from PubChem (CID 120716497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).