methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate

C13H20N2O5S — CID 61061961

IUPACmethyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCCN(C)C)ccc1O
InChIInChI=1S/C13H20N2O5S/c1-15(2)8-4-7-14-21(18,19)10-5-6-12(16)11(9-10)13(17)20-3/h5-6,9,14,16H,4,7-8H2,1-3H3
InChIKeyMKTIHKHKQPVPSC-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.41
Rot. Bonds7

About methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate

methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate (PubChem CID 61061961) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
PubChem CID61061961
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCCN(C)C)ccc1O
InChIInChI=1S/C13H20N2O5S/c1-15(2)8-4-7-14-21(18,19)10-5-6-12(16)11(9-10)13(17)20-3/h5-6,9,14,16H,4,7-8H2,1-3H3
InChIKeyMKTIHKHKQPVPSC-UHFFFAOYSA-N
XLogP0.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.41
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 2-chloro-5-[2-(dimethylamino)ethylsulfamoyl]benzoate
CID 99639450
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 2-hydroxy-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoate
CID 106430330
methyl 2-chloro-5-(3-methoxypropylsulfamoyl)benzoate
CID 100769716
methyl 4-(butylsulfamoyl)-2-methoxybenzoate
CID 167914017
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
2-hydroxy-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019383
methyl 4-(3-aminopropylsulfamoyl)-2-methoxybenzoate;hydrochloride
CID 120706751
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate (CID 61061961) is methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate is COC(=O)c1cc(S(=O)(=O)NCCCN(C)C)ccc1O.
What is the InChIKey of methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate?
The InChIKey is MKTIHKHKQPVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-15(2)8-4-7-14-21(18,19)10-5-6-12(16)11(9-10)13(17)20-3/h5-6,9,14,16H,4,7-8H2,1-3H3.
What are the key properties of methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate?
methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate has a molecular weight of 316.38 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(dimethylamino)propylsulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 61061961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).