methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate

C12H17ClN2O4S — CID 61046444

IUPACmethyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccnc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H17ClN2O4S/c1-4-8(2)11(12(16)19-3)15-20(17,18)9-5-6-14-10(13)7-9/h5-8,11,15H,4H2,1-3H3
InChIKeyVDURFFAOAZRGTP-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.60
Rot. Bonds6

About methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate

methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate (PubChem CID 61046444) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
PubChem CID61046444
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccnc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H17ClN2O4S/c1-4-8(2)11(12(16)19-3)15-20(17,18)9-5-6-14-10(13)7-9/h5-8,11,15H,4H2,1-3H3
InChIKeyVDURFFAOAZRGTP-UHFFFAOYSA-N
XLogP1.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-methylpentan-2-yl)pyridine-4-sulfonamide
CID 54950253
methyl 2-[(6-chloro-3-pyridinyl)sulfonylamino]-3-methylpentanoate
CID 60639366
2-chloro-N-(1-methoxypropan-2-yl)pyridine-4-sulfonamide
CID 61004005
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]pyridine-4-sulfonamide
CID 107856823
methyl 2-[(2-chloropyridine-4-carbonyl)amino]-3-methylpentanoate
CID 60716809
methyl 2-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-3-methylpentanoate
CID 18532455
2-chloro-N-(3,3-dimethylbutan-2-yl)pyridine-4-sulfonamide
CID 104828022
2-[(2-chloro-4-pyridinyl)sulfonylamino]-N,N,4-trimethylpentanamide
CID 61053074
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
2-chloro-N-(1-pyridin-4-ylethyl)pyridine-4-sulfonamide
CID 54895920
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
2-chloro-N-octan-4-ylpyridine-4-sulfonamide
CID 114138590

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate (CID 61046444) is methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate is CCC(C)C(NS(=O)(=O)c1ccnc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate?
The InChIKey is VDURFFAOAZRGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-4-8(2)11(12(16)19-3)15-20(17,18)9-5-6-14-10(13)7-9/h5-8,11,15H,4H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate?
methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate has a molecular weight of 320.80 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4-pyridinyl)sulfonylamino]-3-methylpentanoate is sourced from PubChem (CID 61046444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).