methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate

C13H17N3O4S — CID 106545225

IUPACmethyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cccnc1C#N
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)7-3-2-4-9-16-21(18,19)12-6-5-8-15-11(12)10-14/h5-6,8,16H,2-4,7,9H2,1H3
InChIKeyMSQDZYKSQZRRTJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.96
Rot. Bonds8

About methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate

methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate (PubChem CID 106545225) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate
PubChem CID106545225
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1cccnc1C#N
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)7-3-2-4-9-16-21(18,19)12-6-5-8-15-11(12)10-14/h5-6,8,16H,2-4,7,9H2,1H3
InChIKeyMSQDZYKSQZRRTJ-UHFFFAOYSA-N
XLogP0.96
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-pent-4-ynylpyridine-3-sulfonamide
CID 106546358
3-[(2-cyano-3-pyridinyl)sulfonylamino]-N-ethylpropanamide
CID 106596234
2-cyano-N-(3-ethylsulfanylpropyl)pyridine-3-sulfonamide
CID 114248056
methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 115602651
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
3-[(2-cyano-3-pyridinyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 106593434
2-cyano-N-[(2S)-2-hydroxypropyl]pyridine-3-sulfonamide
CID 106546656
2-cyano-N-(2-ethylsulfinylethyl)pyridine-3-sulfonamide
CID 106546033
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
2-cyano-N-(3-morpholin-4-ylpropyl)pyridine-3-sulfonamide
CID 106545089
2-cyano-N-(2,2,3-trimethylbutyl)pyridine-3-sulfonamide
CID 106546835
N-[2-(4-aminophenyl)ethyl]-2-cyanopyridine-3-sulfonamide
CID 106593181

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate (CID 106545225) is methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1cccnc1C#N.
What is the InChIKey of methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The InChIKey is MSQDZYKSQZRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-13(17)7-3-2-4-9-16-21(18,19)12-6-5-8-15-11(12)10-14/h5-6,8,16H,2-4,7,9H2,1H3.
What are the key properties of methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate?
methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate has a molecular weight of 311.36 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate is sourced from PubChem (CID 106545225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).