3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide

C16H24N4O2S — CID 71996747

IUPAC3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
SMILESCC1CC(C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1
InChIInChI=1S/C16H24N4O2S/c1-12-7-13(2)11-20(10-12)6-5-19-16-4-3-15(23(18,21)22)8-14(16)9-17/h3-4,8,12-13,19H,5-7,10-11H2,1-2H3,(H2,18,21,22)
InChIKeyATPHPGDABUVWAZ-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.60
Rot. Bonds5

About 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide

3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide (PubChem CID 71996747) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
PubChem CID71996747
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide
SMILESCC1CC(C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1
InChIInChI=1S/C16H24N4O2S/c1-12-7-13(2)11-20(10-12)6-5-19-16-4-3-15(23(18,21)22)8-14(16)9-17/h3-4,8,12-13,19H,5-7,10-11H2,1-2H3,(H2,18,21,22)
InChIKeyATPHPGDABUVWAZ-UHFFFAOYSA-N
XLogP1.60
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide (CID 71996747) is 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide is CC1CC(C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1.
What is the InChIKey of 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide?
The InChIKey is ATPHPGDABUVWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-12-7-13(2)11-20(10-12)6-5-19-16-4-3-15(23(18,21)22)8-14(16)9-17/h3-4,8,12-13,19H,5-7,10-11H2,1-2H3,(H2,18,21,22).
What are the key properties of 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide?
3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(3,5-dimethylpiperidin-1-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 71996747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).