3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid

C16H15NO6S — CID 4849086

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO6S/c1-10-2-3-11(16(18)19)8-13(10)17-24(20,21)12-4-5-14-15(9-12)23-7-6-22-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeySBKOFDOWNJMDEI-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.27
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid (PubChem CID 4849086) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
PubChem CID4849086
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO6S/c1-10-2-3-11(16(18)19)8-13(10)17-24(20,21)12-4-5-14-15(9-12)23-7-6-22-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeySBKOFDOWNJMDEI-UHFFFAOYSA-N
XLogP2.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-ethyl-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604065
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
3-(benzenesulfonamido)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylbenzamide
CID 133165204
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4-methylphenyl]propanamide
CID 55895903
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid (CID 4849086) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid?
The InChIKey is SBKOFDOWNJMDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-10-2-3-11(16(18)19)8-13(10)17-24(20,21)12-4-5-14-15(9-12)23-7-6-22-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid is sourced from PubChem (CID 4849086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).