2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C21H25N3O5S2 — CID 649203

IUPAC2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-2-16-6-3-4-13-24(16)31(28,29)17-10-8-15(9-11-17)23-19(25)14-30-20-18(21(26)27)7-5-12-22-20/h5,7-12,16H,2-4,6,13-14H2,1H3,(H,23,25)(H,26,27)
InChIKeyWLEOMKKWCFLZKG-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.46
Rot. Bonds8

About 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 649203) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID649203
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-2-16-6-3-4-13-24(16)31(28,29)17-10-8-15(9-11-17)23-19(25)14-30-20-18(21(26)27)7-5-12-22-20/h5,7-12,16H,2-4,6,13-14H2,1H3,(H,23,25)(H,26,27)
InChIKeyWLEOMKKWCFLZKG-UHFFFAOYSA-N
XLogP3.46
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 649203) is 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WLEOMKKWCFLZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-2-16-6-3-4-13-24(16)31(28,29)17-10-8-15(9-11-17)23-19(25)14-30-20-18(21(26)27)7-5-12-22-20/h5,7-12,16H,2-4,6,13-14H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 463.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 649203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).