3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

C17H19NO6S — CID 7516474

IUPAC3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc(OC)c1
InChIInChI=1S/C17H19NO6S/c1-10-5-12(17(19)20)6-16(11(10)2)25(21,22)18-13-7-14(23-3)9-15(8-13)24-4/h5-9,18H,1-4H3,(H,19,20)
InChIKeyXTHCPHBWTVLFEP-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.82
Rot. Bonds6

About 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 7516474) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID7516474
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCOc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc(OC)c1
InChIInChI=1S/C17H19NO6S/c1-10-5-12(17(19)20)6-16(11(10)2)25(21,22)18-13-7-14(23-3)9-15(8-13)24-4/h5-9,18H,1-4H3,(H,19,20)
InChIKeyXTHCPHBWTVLFEP-UHFFFAOYSA-N
XLogP2.82
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516507
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 8822569
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
N-(3,5-dimethoxyphenyl)-2,5-dimethylbenzenesulfonamide
CID 6467501
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516649
3,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 4847731
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
3-[(3,4-dimethoxyphenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 56809084
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 7516474) is 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid is COc1cc(NS(=O)(=O)c2cc(C(=O)O)cc(C)c2C)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is XTHCPHBWTVLFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-10-5-12(17(19)20)6-16(11(10)2)25(21,22)18-13-7-14(23-3)9-15(8-13)24-4/h5-9,18H,1-4H3,(H,19,20).
What are the key properties of 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 365.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 7516474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).