4-methyl-3-(octylsulfamoyl)benzoic acid

C16H25NO4S — CID 100820248

IUPAC4-methyl-3-(octylsulfamoyl)benzoic acid
SMILESCCCCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H25NO4S/c1-3-4-5-6-7-8-11-17-22(20,21)15-12-14(16(18)19)10-9-13(15)2/h9-10,12,17H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyLHFJVLQCUSSLBE-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.33
Rot. Bonds10

About 4-methyl-3-(octylsulfamoyl)benzoic acid

4-methyl-3-(octylsulfamoyl)benzoic acid (PubChem CID 100820248) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-methyl-3-(octylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(octylsulfamoyl)benzoic acid
PubChem CID100820248
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name4-methyl-3-(octylsulfamoyl)benzoic acid
SMILESCCCCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C16H25NO4S/c1-3-4-5-6-7-8-11-17-22(20,21)15-12-14(16(18)19)10-9-13(15)2/h9-10,12,17H,3-8,11H2,1-2H3,(H,18,19)
InChIKeyLHFJVLQCUSSLBE-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
N-decyl-2,5-dimethylbenzenesulfonamide
CID 19681411
2,5-dimethyl-N-undecylbenzenesulfonamide
CID 19681448
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
5-acetyl-2-methyl-N-propylbenzenesulfonamide
CID 39357440
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-ethylsulfonyl-4-(hexylamino)benzoic acid
CID 165109851
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(octylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(octylsulfamoyl)benzoic acid (CID 100820248) is 4-methyl-3-(octylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(octylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(octylsulfamoyl)benzoic acid is CCCCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(octylsulfamoyl)benzoic acid?
The InChIKey is LHFJVLQCUSSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-4-5-6-7-8-11-17-22(20,21)15-12-14(16(18)19)10-9-13(15)2/h9-10,12,17H,3-8,11H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-3-(octylsulfamoyl)benzoic acid?
4-methyl-3-(octylsulfamoyl)benzoic acid has a molecular weight of 327.45 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(octylsulfamoyl)benzoic acid is sourced from PubChem (CID 100820248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).