[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C19H20ClN3O6S — CID 4853241

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20ClN3O6S/c1-13-2-3-14(10-16(13)30(26,27)23-6-8-28-9-7-23)19(25)29-12-18(24)22-17-5-4-15(20)11-21-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,22,24)
InChIKeyIFZQHXPEDMUBQV-UHFFFAOYSA-N
MW453.90 g/mol
LogP1.86
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4853241) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4853241
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H20ClN3O6S/c1-13-2-3-14(10-16(13)30(26,27)23-6-8-28-9-7-23)19(25)29-12-18(24)22-17-5-4-15(20)11-21-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,22,24)
InChIKeyIFZQHXPEDMUBQV-UHFFFAOYSA-N
XLogP1.86
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 4853241) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IFZQHXPEDMUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-13-2-3-14(10-16(13)30(26,27)23-6-8-28-9-7-23)19(25)29-12-18(24)22-17-5-4-15(20)11-21-17/h2-5,10-11H,6-9,12H2,1H3,(H,21,22,24).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 453.90 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4853241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).