methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate

C11H15ClN2O4S — CID 119962169

IUPACmethyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCN)c(Cl)c1
InChIInChI=1S/C11H15ClN2O4S/c1-18-11(15)8-3-4-10(9(12)7-8)19(16,17)14-6-2-5-13/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyABSNNXBRDHSCAR-UHFFFAOYSA-N
MW306.77 g/mol
LogP0.75
Rot. Bonds6

About methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate

methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate (PubChem CID 119962169) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
PubChem CID119962169
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Namemethyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCN)c(Cl)c1
InChIInChI=1S/C11H15ClN2O4S/c1-18-11(15)8-3-4-10(9(12)7-8)19(16,17)14-6-2-5-13/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyABSNNXBRDHSCAR-UHFFFAOYSA-N
XLogP0.75
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 50.75
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-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152
methyl 3-chloro-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716497
methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
CID 119983276
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
CID 51107350
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-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
N-(3-aminopropyl)-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119962115
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate?
The IUPAC name of methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate (CID 119962169) is methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate?
The canonical SMILES for methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)NCCCN)c(Cl)c1.
What is the InChIKey of methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate?
The InChIKey is ABSNNXBRDHSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-18-11(15)8-3-4-10(9(12)7-8)19(16,17)14-6-2-5-13/h3-4,7,14H,2,5-6,13H2,1H3.
What are the key properties of methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate?
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate has a molecular weight of 306.77 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate is sourced from PubChem (CID 119962169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).