2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C15H17N3O6S — CID 154743917

IUPAC2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H17N3O6S/c1-8-13(9(2)18(3)16-8)14(15(19)20)17-25(21,22)10-4-5-11-12(6-10)24-7-23-11/h4-6,14,17H,7H2,1-3H3,(H,19,20)
InChIKeyAYWOBMVFFUWFCR-UHFFFAOYSA-N
MW367.38 g/mol
LogP0.87
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 154743917) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID154743917
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H17N3O6S/c1-8-13(9(2)18(3)16-8)14(15(19)20)17-25(21,22)10-4-5-11-12(6-10)24-7-23-11/h4-6,14,17H,7H2,1-3H3,(H,19,20)
InChIKeyAYWOBMVFFUWFCR-UHFFFAOYSA-N
XLogP0.87
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154745833
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46968703
(2S)-2-(1,3-benzodioxol-5-ylsulfonylamino)-2-phenyl-N-propan-2-ylacetamide
CID 110286688
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806437
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146128010
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110415763

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 154743917) is 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is AYWOBMVFFUWFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c1-8-13(9(2)18(3)16-8)14(15(19)20)17-25(21,22)10-4-5-11-12(6-10)24-7-23-11/h4-6,14,17H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 367.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 154743917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).