methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate

C11H15ClN2O5S — CID 64607131

IUPACmethyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(C)C
InChIInChI=1S/C11H15ClN2O5S/c1-6(2)9(11(16)19-3)14-20(17,18)7-4-8(12)10(15)13-5-7/h4-6,9,14H,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyCKTGOPCEBBEEJV-VIFPVBQESA-N
MW322.77 g/mol
LogP0.50
Rot. Bonds5

About methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 64607131) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
PubChem CID64607131
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Namemethyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(C)C
InChIInChI=1S/C11H15ClN2O5S/c1-6(2)9(11(16)19-3)14-20(17,18)7-4-8(12)10(15)13-5-7/h4-6,9,14H,1-3H3,(H,13,15)/t9-/m0/s1
InChIKeyCKTGOPCEBBEEJV-VIFPVBQESA-N
XLogP0.50
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]propanoic acid
CID 64608093
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
5-chloro-N-(4-hydroxybutan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 83186740
5-chloro-N-(1-methylsulfinylpropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 113486689
5-chloro-N-(1-ethoxypropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64608286
5-chloro-6-oxo-N-pent-4-yn-2-yl-1H-pyridine-3-sulfonamide
CID 113478107
5-chloro-N-(1-cyclopropylpropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64607914
5-chloro-N-(2-methyl-1-thiophen-2-ylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64609039
N-[2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]ethyl]-2-methylpropanamide
CID 64608272
5-chloro-N-(3-methoxy-2-methylpropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64606568
5-chloro-N-(2-hydroxy-3-methoxypropyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64608871
methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 3863990

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate (CID 64607131) is methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1c[nH]c(=O)c(Cl)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is CKTGOPCEBBEEJV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-6(2)9(11(16)19-3)14-20(17,18)7-4-8(12)10(15)13-5-7/h4-6,9,14H,1-3H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate?
methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 322.77 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 64607131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).