4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid

C14H21NO4S2 — CID 104920938

IUPAC4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
SMILESCSCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H21NO4S2/c1-11-6-7-12(14(16)17)10-13(11)21(18,19)15-8-4-3-5-9-20-2/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyCXMFGOYOOIMBGG-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.50
Rot. Bonds9

About 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid

4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid (PubChem CID 104920938) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
PubChem CID104920938
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
SMILESCSCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H21NO4S2/c1-11-6-7-12(14(16)17)10-13(11)21(18,19)15-8-4-3-5-9-20-2/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyCXMFGOYOOIMBGG-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.50
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

3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
5-(hydroxymethyl)-2-methyl-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106002448
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
CID 113487300
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid (CID 104920938) is 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid is CSCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid?
The InChIKey is CXMFGOYOOIMBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-11-6-7-12(14(16)17)10-13(11)21(18,19)15-8-4-3-5-9-20-2/h6-7,10,15H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid?
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid is sourced from PubChem (CID 104920938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).