3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid

C18H21NO5S — CID 9238408

IUPAC3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
SMILESCCCOc1ccccc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C18H21NO5S/c1-4-9-24-16-8-6-5-7-15(16)19-25(22,23)17-11-14(18(20)21)10-12(2)13(17)3/h5-8,10-11,19H,4,9H2,1-3H3,(H,20,21)
InChIKeyXRNFWEBNTHCDKP-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.59
Rot. Bonds7

About 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid

3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 9238408) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
PubChem CID9238408
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
SMILESCCCOc1ccccc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C18H21NO5S/c1-4-9-24-16-8-6-5-7-15(16)19-25(22,23)17-11-14(18(20)21)10-12(2)13(17)3/h5-8,10-11,19H,4,9H2,1-3H3,(H,20,21)
InChIKeyXRNFWEBNTHCDKP-UHFFFAOYSA-N
XLogP3.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-propoxyphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 25353009
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
N-(2-propoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31069220
3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
CID 110504298
2-chloro-N-(2-propoxyphenyl)benzenesulfonamide
CID 7938551
N-(2-butoxyphenyl)-5-hydroxy-2-methylbenzenesulfonamide
CID 67682633
3-[(2,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516507
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
5-methyl-N-(2-propoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 61248809
3,4-dimethyl-5-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 4806596
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3,4-dimethyl-5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24671753

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid (CID 9238408) is 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid is CCCOc1ccccc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is XRNFWEBNTHCDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-4-9-24-16-8-6-5-7-15(16)19-25(22,23)17-11-14(18(20)21)10-12(2)13(17)3/h5-8,10-11,19H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid?
3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 9238408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).