methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate

C11H15ClN2O4S — CID 61046465

IUPACmethyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-8(11(15)18-3)7-14(2)19(16,17)9-5-4-6-13-10(9)12/h4-6,8H,7H2,1-3H3
InChIKeyVSXNKHUURIFNJP-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate

methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 61046465) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID61046465
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Namemethyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-8(11(15)18-3)7-14(2)19(16,17)9-5-4-6-13-10(9)12/h4-6,8H,7H2,1-3H3
InChIKeyVSXNKHUURIFNJP-UHFFFAOYSA-N
XLogP1.16
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
CID 106545523
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
CID 61047612
methyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 61051558
methyl (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 61150966
4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 43422935
methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140349
2-chloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 61052630
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
2-chloro-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-sulfonamide
CID 43564507
2-chloro-N-methyl-N-pentylpyridine-3-sulfonamide
CID 43456976
2-chloro-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-sulfonamide
CID 112698550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate (CID 61046465) is methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is VSXNKHUURIFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-8(11(15)18-3)7-14(2)19(16,17)9-5-4-6-13-10(9)12/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 306.77 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 61046465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).