[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C19H20ClN3O6S2 — CID 42963371

IUPAC[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H20ClN3O6S2/c1-30-18-14(3-2-6-21-18)19(25)29-12-17(24)22-13-4-5-15(20)16(11-13)31(26,27)23-7-9-28-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,22,24)
InChIKeyHJUDGWCQIIJUEO-UHFFFAOYSA-N
MW485.97 g/mol
LogP2.27
Rot. Bonds7

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 42963371) has the molecular formula C19H20ClN3O6S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID42963371
Molecular FormulaC19H20ClN3O6S2
Molecular Weight485.97 g/mol
Exact Mass485.05
IUPAC Name[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H20ClN3O6S2/c1-30-18-14(3-2-6-21-18)19(25)29-12-17(24)22-13-4-5-15(20)16(11-13)31(26,27)23-7-9-28-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,22,24)
InChIKeyHJUDGWCQIIJUEO-UHFFFAOYSA-N
XLogP2.27
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 42963371) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HJUDGWCQIIJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S2/c1-30-18-14(3-2-6-21-18)19(25)29-12-17(24)22-13-4-5-15(20)16(11-13)31(26,27)23-7-9-28-10-8-23/h2-6,11H,7-10,12H2,1H3,(H,22,24).
What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 42963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).