2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid

C12H17ClN2O4S — CID 107090182

IUPAC2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
SMILESCNCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H17ClN2O4S/c1-14-6-3-7-15(2)20(18,19)9-4-5-10(12(16)17)11(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyZGEOELQYXMEOAF-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.27
Rot. Bonds7

About 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid

2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid (PubChem CID 107090182) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
PubChem CID107090182
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
SMILESCNCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H17ClN2O4S/c1-14-6-3-7-15(2)20(18,19)9-4-5-10(12(16)17)11(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyZGEOELQYXMEOAF-UHFFFAOYSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654967
2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
CID 166289175
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
N-(3-aminopropyl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 98781428
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid (CID 107090182) is 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid is CNCCCN(C)S(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid?
The InChIKey is ZGEOELQYXMEOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-14-6-3-7-15(2)20(18,19)9-4-5-10(12(16)17)11(13)8-9/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid?
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid has a molecular weight of 320.80 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 107090182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).