2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid

C14H21NO5S — CID 82941000

IUPAC2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
SMILESCCCOCCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H21NO5S/c1-3-9-20-10-5-8-15-21(18,19)13-7-4-6-12(11(13)2)14(16)17/h4,6-7,15H,3,5,8-10H2,1-2H3,(H,16,17)
InChIKeyXIXUWBIIMUUETB-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.79
Rot. Bonds9

About 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid

2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid (PubChem CID 82941000) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
PubChem CID82941000
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
SMILESCCCOCCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H21NO5S/c1-3-9-20-10-5-8-15-21(18,19)13-7-4-6-12(11(13)2)14(16)17/h4,6-7,15H,3,5,8-10H2,1-2H3,(H,16,17)
InChIKeyXIXUWBIIMUUETB-UHFFFAOYSA-N
XLogP1.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.79
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-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
2-(ethylaminomethyl)-N-(3-propoxypropyl)benzenesulfonamide
CID 106074176
2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-amino-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308661
N-(3-butoxypropyl)-2-methylsulfonylbenzenesulfonamide
CID 55559217
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid (CID 82941000) is 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid is CCCOCCCNS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid?
The InChIKey is XIXUWBIIMUUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-9-20-10-5-8-15-21(18,19)13-7-4-6-12(11(13)2)14(16)17/h4,6-7,15H,3,5,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid?
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 82941000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).