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

C16H19N3O5S — CID 154745833

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-9-14(10(2)19(3)17-9)15(16(20)21)18-25(22,23)12-4-5-13-11(8-12)6-7-24-13/h4-5,8,15,18H,6-7H2,1-3H3,(H,20,21)
InChIKeyVJHBMTBZSJSZPF-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.08
Rot. Bonds5

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

2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 154745833) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID154745833
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-9-14(10(2)19(3)17-9)15(16(20)21)18-25(22,23)12-4-5-13-11(8-12)6-7-24-13/h4-5,8,15,18H,6-7H2,1-3H3,(H,20,21)
InChIKeyVJHBMTBZSJSZPF-UHFFFAOYSA-N
XLogP1.08
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 167960909
2-[(2-chlorophenyl)sulfonylamino]-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154740689
N-butan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60647656
N-[(2-methylcyclopropyl)-phenylmethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 86959959
N-(1-hydroxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43501667
N-[(2S)-1-hydroxybutan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 104981893
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 65192981
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46968703
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 154742446
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 122356729
1-acetyl-2-methyl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46970597

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 154745833) is 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1C(NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is VJHBMTBZSJSZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-9-14(10(2)19(3)17-9)15(16(20)21)18-25(22,23)12-4-5-13-11(8-12)6-7-24-13/h4-5,8,15,18H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 365.41 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 154745833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).