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

C13H17N3O4S — CID 115602651

IUPACmethyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1ccc(C#N)nc1
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)5-3-2-4-8-16-21(18,19)12-7-6-11(9-14)15-10-12/h6-7,10,16H,2-5,8H2,1H3
InChIKeyBRRHZMUSWFYSCS-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.96
Rot. Bonds8

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

methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate (PubChem CID 115602651) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
PubChem CID115602651
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate
SMILESCOC(=O)CCCCCNS(=O)(=O)c1ccc(C#N)nc1
InChIInChI=1S/C13H17N3O4S/c1-20-13(17)5-3-2-4-8-16-21(18,19)12-7-6-11(9-14)15-10-12/h6-7,10,16H,2-5,8H2,1H3
InChIKeyBRRHZMUSWFYSCS-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'}

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Related Compounds

7-[(6-cyano-3-pyridinyl)sulfonylamino]heptanoic acid
CID 115776570
6-cyano-N-hexylpyridine-3-sulfonamide
CID 113229666
6-cyano-N-pentylpyridine-3-sulfonamide
CID 115602354
6-cyano-N-(3-methylsulfonylpropyl)pyridine-3-sulfonamide
CID 115602709
6-cyano-N-propylpyridine-3-sulfonamide
CID 115602408
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
methyl 7-(pyridin-3-ylsulfonylamino)heptanoate
CID 87038191
methyl 6-[(2-cyano-3-pyridinyl)sulfonylamino]hexanoate
CID 106545225
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
6-[(6-cyano-3-pyridinyl)sulfonylamino]-4-methylhexanoic acid
CID 114612930
2-[2-[(6-cyano-3-pyridinyl)sulfonylamino]ethoxy]acetamide
CID 103837965
6-cyano-N-[2-(propylamino)ethyl]pyridine-3-sulfonamide
CID 114614843

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The IUPAC name of methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate (CID 115602651) is methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate is COC(=O)CCCCCNS(=O)(=O)c1ccc(C#N)nc1.
What is the InChIKey of methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate?
The InChIKey is BRRHZMUSWFYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-13(17)5-3-2-4-8-16-21(18,19)12-7-6-11(9-14)15-10-12/h6-7,10,16H,2-5,8H2,1H3.
What are the key properties of methyl 6-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate?
methyl 6-[(6-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-[(6-cyano-3-pyridinyl)sulfonylamino]hexanoate is sourced from PubChem (CID 115602651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).