5-(decylsulfamoyl)-2-methylbenzoic acid

C18H29NO4S — CID 100820311

IUPAC5-(decylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCCCCCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C18H29NO4S/c1-3-4-5-6-7-8-9-10-13-19-24(22,23)16-12-11-15(2)17(14-16)18(20)21/h11-12,14,19H,3-10,13H2,1-2H3,(H,20,21)
InChIKeyXPBDUDWBTFPVFD-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.11
Rot. Bonds12

About 5-(decylsulfamoyl)-2-methylbenzoic acid

5-(decylsulfamoyl)-2-methylbenzoic acid (PubChem CID 100820311) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 5-(decylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(decylsulfamoyl)-2-methylbenzoic acid
PubChem CID100820311
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name5-(decylsulfamoyl)-2-methylbenzoic acid
SMILESCCCCCCCCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C18H29NO4S/c1-3-4-5-6-7-8-9-10-13-19-24(22,23)16-12-11-15(2)17(14-16)18(20)21/h11-12,14,19H,3-10,13H2,1-2H3,(H,20,21)
InChIKeyXPBDUDWBTFPVFD-UHFFFAOYSA-N
XLogP4.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.11
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

5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
5-(butylsulfamoyl)-N,2-dimethylbenzamide
CID 6464049
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967

Frequently Asked Questions

What is the IUPAC name of 5-(decylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(decylsulfamoyl)-2-methylbenzoic acid (CID 100820311) is 5-(decylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(decylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(decylsulfamoyl)-2-methylbenzoic acid is CCCCCCCCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-(decylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is XPBDUDWBTFPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-3-4-5-6-7-8-9-10-13-19-24(22,23)16-12-11-15(2)17(14-16)18(20)21/h11-12,14,19H,3-10,13H2,1-2H3,(H,20,21).
What are the key properties of 5-(decylsulfamoyl)-2-methylbenzoic acid?
5-(decylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 355.50 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(decylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 100820311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).