3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid

C13H13NO6S2 — CID 167759672

IUPAC3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NS(=O)(=O)c2ccsc2)c1OC
InChIInChI=1S/C13H13NO6S2/c1-19-11-6-8(13(15)16)5-10(12(11)20-2)14-22(17,18)9-3-4-21-7-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyJHDZPYNEDHOTBG-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.26
Rot. Bonds6

About 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid

3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid (PubChem CID 167759672) has the molecular formula C13H13NO6S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
PubChem CID167759672
Molecular FormulaC13H13NO6S2
Molecular Weight343.38 g/mol
Exact Mass343.02
IUPAC Name3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid
SMILESCOc1cc(C(=O)O)cc(NS(=O)(=O)c2ccsc2)c1OC
InChIInChI=1S/C13H13NO6S2/c1-19-11-6-8(13(15)16)5-10(12(11)20-2)14-22(17,18)9-3-4-21-7-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyJHDZPYNEDHOTBG-UHFFFAOYSA-N
XLogP2.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
4-[[3-[(3,4-dichlorophenyl)sulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoic acid
CID 11977883
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
methyl N-thiophen-3-ylsulfonylcarbamate
CID 23445473
N-[2-[(3,4,5-trimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 69347102
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid (CID 167759672) is 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid is COc1cc(C(=O)O)cc(NS(=O)(=O)c2ccsc2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid?
The InChIKey is JHDZPYNEDHOTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S2/c1-19-11-6-8(13(15)16)5-10(12(11)20-2)14-22(17,18)9-3-4-21-7-9/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid?
3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(thiophen-3-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 167759672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).