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

C14H16N4O2S2 — CID 71871125

IUPAC3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
SMILESCc1nc(C)c(CCNc2ccc(S(N)(=O)=O)cc2C#N)s1
InChIInChI=1S/C14H16N4O2S2/c1-9-14(21-10(2)18-9)5-6-17-13-4-3-12(22(16,19)20)7-11(13)8-15/h3-4,7,17H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeyXOLDMHNHZCMUHW-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.93
Rot. Bonds5

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

3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide (PubChem CID 71871125) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
PubChem CID71871125
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
SMILESCc1nc(C)c(CCNc2ccc(S(N)(=O)=O)cc2C#N)s1
InChIInChI=1S/C14H16N4O2S2/c1-9-14(21-10(2)18-9)5-6-17-13-4-3-12(22(16,19)20)7-11(13)8-15/h3-4,7,17H,5-6H2,1-2H3,(H2,16,19,20)
InChIKeyXOLDMHNHZCMUHW-UHFFFAOYSA-N
XLogP1.93
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide (CID 71871125) is 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide is Cc1nc(C)c(CCNc2ccc(S(N)(=O)=O)cc2C#N)s1.
What is the InChIKey of 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide?
The InChIKey is XOLDMHNHZCMUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-9-14(21-10(2)18-9)5-6-17-13-4-3-12(22(16,19)20)7-11(13)8-15/h3-4,7,17H,5-6H2,1-2H3,(H2,16,19,20).
What are the key properties of 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide?
3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide has a molecular weight of 336.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 71871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).