2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid

C14H21N3O5S — CID 4668928

IUPAC2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)O
InChIInChI=1S/C14H21N3O5S/c1-3-16-5-7-17(8-6-16)23(20,21)11-9-12(14(18)19)13(15-10-11)22-4-2/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyPCRIWLRXFJTJPJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.50
Rot. Bonds6

About 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid

2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid (PubChem CID 4668928) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid
PubChem CID4668928
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid
SMILESCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)O
InChIInChI=1S/C14H21N3O5S/c1-3-16-5-7-17(8-6-16)23(20,21)11-9-12(14(18)19)13(15-10-11)22-4-2/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyPCRIWLRXFJTJPJ-UHFFFAOYSA-N
XLogP0.50
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid?
The IUPAC name of 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid (CID 4668928) is 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid?
The canonical SMILES for 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid is CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid?
The InChIKey is PCRIWLRXFJTJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-3-16-5-7-17(8-6-16)23(20,21)11-9-12(14(18)19)13(15-10-11)22-4-2/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid?
2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylpyridine-3-carboxylic acid is sourced from PubChem (CID 4668928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).