4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid

C15H13NO6S — CID 861493

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-1-4-12(5-2-10)23(19,20)16-11-3-6-13-14(9-11)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)
InChIKeyYBEJXXWNZYLBEL-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.96
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid (PubChem CID 861493) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
PubChem CID861493
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-1-4-12(5-2-10)23(19,20)16-11-3-6-13-14(9-11)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)
InChIKeyYBEJXXWNZYLBEL-UHFFFAOYSA-N
XLogP1.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 732537
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N,2-dimethylbenzamide
CID 6458112
N-(7-Acetyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methylbenzenesulfonamide
CID 1263107
2-(4-Ethoxybenzenesulfonamido)-4,5-dimethoxybenzoic acid
CID 2082583
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
2-(2,3-Dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid
CID 2380119
4-[(4-methoxyphenyl)sulfamoyl]benzoic Acid
CID 2376812
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-isobutylsulfamoyl-benzamide
CID 654454
2,4-Dichloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid
CID 1267158

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid (CID 861493) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
The InChIKey is YBEJXXWNZYLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-15(18)10-1-4-12(5-2-10)23(19,20)16-11-3-6-13-14(9-11)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 861493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).