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

C12H15N3O4S — CID 106545523

IUPACmethyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1C#N
InChIInChI=1S/C12H15N3O4S/c1-9(12(16)19-3)8-15(2)20(17,18)11-5-4-6-14-10(11)7-13/h4-6,9H,8H2,1-3H3
InChIKeySVMQWAFOZRAAHV-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.38
Rot. Bonds5

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

methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 106545523) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID106545523
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1C#N
InChIInChI=1S/C12H15N3O4S/c1-9(12(16)19-3)8-15(2)20(17,18)11-5-4-6-14-10(11)7-13/h4-6,9H,8H2,1-3H3
InChIKeySVMQWAFOZRAAHV-UHFFFAOYSA-N
XLogP0.38
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61046465
N-(3-amino-4-methylpentyl)-2-cyano-N-methylpyridine-3-sulfonamide
CID 106598661
2-cyano-N-methoxy-N-methylpyridine-3-sulfonamide
CID 106545270
2-[(2-cyano-3-pyridinyl)sulfonyl-propan-2-ylamino]acetic acid
CID 106593268
2-cyano-N-methyl-N-prop-2-enylpyridine-3-sulfonamide
CID 106546805
2-cyano-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 106545418
2-cyano-N-methyl-N-pentan-3-ylpyridine-3-sulfonamide
CID 106545415
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
2-[(2-cyano-3-pyridinyl)sulfonyl-(2-methoxyethyl)amino]acetic acid
CID 106593294
methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140349
3-[(2-cyano-3-pyridinyl)sulfonylamino]butanoic acid
CID 106593255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate (CID 106545523) is methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1cccnc1C#N.
What is the InChIKey of methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is SVMQWAFOZRAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9(12(16)19-3)8-15(2)20(17,18)11-5-4-6-14-10(11)7-13/h4-6,9H,8H2,1-3H3.
What are the key properties of methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 297.34 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 106545523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).