methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride

C12H19ClN2O5S — CID 120706751

IUPACmethyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCN)cc1OC.Cl
InChIInChI=1S/C12H18N2O5S.ClH/c1-18-11-8-9(4-5-10(11)12(15)19-2)20(16,17)14-7-3-6-13;/h4-5,8,14H,3,6-7,13H2,1-2H3;1H
InChIKeyHSRFJQWAUWBCFH-UHFFFAOYSA-N
MW338.81 g/mol
LogP0.53
Rot. Bonds7

About methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride

methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride (PubChem CID 120706751) has the molecular formula C12H19ClN2O5S and a molecular weight of 338.81 g/mol. Its IUPAC name is methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
PubChem CID120706751
Molecular FormulaC12H19ClN2O5S
Molecular Weight338.81 g/mol
Exact Mass338.07
IUPAC Namemethyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCCN)cc1OC.Cl
InChIInChI=1S/C12H18N2O5S.ClH/c1-18-11-8-9(4-5-10(11)12(15)19-2)20(16,17)14-7-3-6-13;/h4-5,8,14H,3,6-7,13H2,1-2H3;1H
InChIKeyHSRFJQWAUWBCFH-UHFFFAOYSA-N
XLogP0.53
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(butylsulfamoyl)-2-methoxybenzoate
CID 167914017
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716201
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716202
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229
N-(3-aminopropyl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 119408095
N-(3-aminopropyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119962102
methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
CID 61061961

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride?
The IUPAC name of methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride (CID 120706751) is methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride.
What is the SMILES notation for methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride?
The canonical SMILES for methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)NCCCN)cc1OC.Cl.
What is the InChIKey of methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride?
The InChIKey is HSRFJQWAUWBCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S.ClH/c1-18-11-8-9(4-5-10(11)12(15)19-2)20(16,17)14-7-3-6-13;/h4-5,8,14H,3,6-7,13H2,1-2H3;1H.
What are the key properties of methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride?
methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride has a molecular weight of 338.81 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride is sourced from PubChem (CID 120706751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).