3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid

C15H15NO6S2 — CID 118477184

IUPAC3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
InChIInChI=1S/C15H15NO6S2/c1-9-10(4-5-12(17)18)7-11(15-14(9)21-8-22-15)16-24(19,20)13-3-2-6-23-13/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyDMMXPBMNYXHXHA-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid

3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid (PubChem CID 118477184) has the molecular formula C15H15NO6S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
PubChem CID118477184
Molecular FormulaC15H15NO6S2
Molecular Weight369.42 g/mol
Exact Mass369.03
IUPAC Name3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2
InChIInChI=1S/C15H15NO6S2/c1-9-10(4-5-12(17)18)7-11(15-14(9)21-8-22-15)16-24(19,20)13-3-2-6-23-13/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyDMMXPBMNYXHXHA-UHFFFAOYSA-N
XLogP2.60
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
CID 67970147
N-[6-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-7-methoxy-1,3-benzodioxol-4-yl]thiophene-2-sulfonamide
CID 134256439
cyclopropyl 3-[4-methoxy-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 123281197
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
(E)-3-[4-methoxy-6-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enamide
CID 122633294
N-[2-(ethylaminomethyl)phenyl]thiophene-2-sulfonamide
CID 43606461
3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68940707
N-[7-methoxy-6-[(E)-3-oxoprop-1-enyl]-1,3-benzodioxol-5-yl]thiophene-2-sulfonamide
CID 122633312
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(5-bromo-2-methylphenyl)thiophene-2-sulfonamide
CID 3864055
5-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-3-methylfuran-2-carboxylic acid
CID 118090945

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid (CID 118477184) is 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid is Cc1c(CCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCO2.
What is the InChIKey of 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid?
The InChIKey is DMMXPBMNYXHXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S2/c1-9-10(4-5-12(17)18)7-11(15-14(9)21-8-22-15)16-24(19,20)13-3-2-6-23-13/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid?
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid is sourced from PubChem (CID 118477184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).