1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid

C13H15NO6S — CID 115450101

IUPAC1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H15NO6S/c15-12(16)13(3-4-13)8-14-21(17,18)9-1-2-10-11(7-9)20-6-5-19-10/h1-2,7,14H,3-6,8H2,(H,15,16)
InChIKeyHXNJNDDLRBAPLB-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.60
Rot. Bonds5

About 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid

1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450101) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115450101
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C13H15NO6S/c15-12(16)13(3-4-13)8-14-21(17,18)9-1-2-10-11(7-9)20-6-5-19-10/h1-2,7,14H,3-6,8H2,(H,15,16)
InChIKeyHXNJNDDLRBAPLB-UHFFFAOYSA-N
XLogP0.60
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-hydroxycyclobutyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 115753938
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
N-[1-(hydroxymethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115903149
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
1-[[(4-acetamidophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450108
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559
N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)acetamide
CID 110370505
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid (CID 115450101) is 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HXNJNDDLRBAPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c15-12(16)13(3-4-13)8-14-21(17,18)9-1-2-10-11(7-9)20-6-5-19-10/h1-2,7,14H,3-6,8H2,(H,15,16).
What are the key properties of 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).