1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid

C16H17NO7S — CID 5308461

IUPAC1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCCC3C(=O)O)cc12
InChIInChI=1S/C16H17NO7S/c1-9-11-8-10(5-6-13(11)24-14(9)16(20)21)25(22,23)17-7-3-2-4-12(17)15(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyAJAWOIFKHOWNCV-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.07
Rot. Bonds4

About 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid

1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid (PubChem CID 5308461) has the molecular formula C16H17NO7S and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid
PubChem CID5308461
Molecular FormulaC16H17NO7S
Molecular Weight367.38 g/mol
Exact Mass367.07
IUPAC Name1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCCC3C(=O)O)cc12
InChIInChI=1S/C16H17NO7S/c1-9-11-8-10(5-6-13(11)24-14(9)16(20)21)25(22,23)17-7-3-2-4-12(17)15(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyAJAWOIFKHOWNCV-UHFFFAOYSA-N
XLogP2.07
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid (CID 5308461) is 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCCCC3C(=O)O)cc12.
What is the InChIKey of 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid?
The InChIKey is AJAWOIFKHOWNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7S/c1-9-11-8-10(5-6-13(11)24-14(9)16(20)21)25(22,23)17-7-3-2-4-12(17)15(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid?
1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5308461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).