2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid

C14H15NO5S — CID 166257887

IUPAC2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1coc2ccccc12
InChIInChI=1S/C14H15NO5S/c16-14(17)8-15(7-10-5-6-10)21(18,19)13-9-20-12-4-2-1-3-11(12)13/h1-4,9-10H,5-8H2,(H,16,17)
InChIKeyBJUIDFZVSRVYBN-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.92
Rot. Bonds6

About 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid

2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid (PubChem CID 166257887) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid
PubChem CID166257887
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1coc2ccccc12
InChIInChI=1S/C14H15NO5S/c16-14(17)8-15(7-10-5-6-10)21(18,19)13-9-20-12-4-2-1-3-11(12)13/h1-4,9-10H,5-8H2,(H,16,17)
InChIKeyBJUIDFZVSRVYBN-UHFFFAOYSA-N
XLogP1.92
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid (CID 166257887) is 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)S(=O)(=O)c1coc2ccccc12.
What is the InChIKey of 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid?
The InChIKey is BJUIDFZVSRVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c16-14(17)8-15(7-10-5-6-10)21(18,19)13-9-20-12-4-2-1-3-11(12)13/h1-4,9-10H,5-8H2,(H,16,17).
What are the key properties of 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid?
2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid has a molecular weight of 309.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-3-ylsulfonyl(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 166257887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).