3-(dimethylsulfamoyl)-4-methoxybenzoic acid

C10H13NO5S — CID 2492687

IUPAC3-(dimethylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13)
InChIKeyMQLMCRQJDMMJSS-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.64
Rot. Bonds4

About 3-(dimethylsulfamoyl)-4-methoxybenzoic acid

3-(dimethylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 2492687) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-4-methoxybenzoic acid
PubChem CID2492687
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-(dimethylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13)
InChIKeyMQLMCRQJDMMJSS-UHFFFAOYSA-N
XLogP0.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-3-[(propan-2-yl)sulfamoyl]benzoic acid
CID 2119871
4-Methoxy-3-sulfamoylbenzoic acid
CID 2492699
4-Methoxy-3-(methylsulfamoyl)benzoic acid
CID 2492720
3-(Tert-butylsulfamoyl)-4-methoxybenzoic acid
CID 4464061
4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoic acid
CID 6462652
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
5-Acetyl-2-methoxybenzene-1-sulfonamide
CID 15579451
4-Methoxy-3-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
CID 2378290
4-Methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid
CID 2386022
(2-Fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596367
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(dimethylsulfamoyl)-4-methoxybenzoic acid (CID 2492687) is 3-(dimethylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(dimethylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(dimethylsulfamoyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 3-(dimethylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is MQLMCRQJDMMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-11(2)17(14,15)9-6-7(10(12)13)4-5-8(9)16-3/h4-6H,1-3H3,(H,12,13).
What are the key properties of 3-(dimethylsulfamoyl)-4-methoxybenzoic acid?
3-(dimethylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 259.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 2492687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).