2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid

C11H14ClNO4S2 — CID 107090098

IUPAC2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
SMILESCSCCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S2/c1-18-6-2-5-13-19(16,17)8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyNUGYPLSQSWVJOZ-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.07
Rot. Bonds7

About 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid

2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid (PubChem CID 107090098) has the molecular formula C11H14ClNO4S2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
PubChem CID107090098
Molecular FormulaC11H14ClNO4S2
Molecular Weight323.82 g/mol
Exact Mass323.01
IUPAC Name2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
SMILESCSCCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO4S2/c1-18-6-2-5-13-19(16,17)8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyNUGYPLSQSWVJOZ-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.07
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-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
2-chloro-4-[2-(2-methoxyethoxy)ethylsulfamoyl]benzoic acid
CID 104654540
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid (CID 107090098) is 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid is CSCCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?
The InChIKey is NUGYPLSQSWVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S2/c1-18-6-2-5-13-19(16,17)8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid?
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid has a molecular weight of 323.82 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 107090098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).