3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide

C14H16N4O2S2 — CID 71871171

IUPAC3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide
SMILESCc1csc(CCCNc2ccc(S(N)(=O)=O)cc2C#N)n1
InChIInChI=1S/C14H16N4O2S2/c1-10-9-21-14(18-10)3-2-6-17-13-5-4-12(22(16,19)20)7-11(13)8-15/h4-5,7,9,17H,2-3,6H2,1H3,(H2,16,19,20)
InChIKeyYKRXXFMGIJZRMF-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.02
Rot. Bonds6

About 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide

3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide (PubChem CID 71871171) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide
PubChem CID71871171
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide
SMILESCc1csc(CCCNc2ccc(S(N)(=O)=O)cc2C#N)n1
InChIInChI=1S/C14H16N4O2S2/c1-10-9-21-14(18-10)3-2-6-17-13-5-4-12(22(16,19)20)7-11(13)8-15/h4-5,7,9,17H,2-3,6H2,1H3,(H2,16,19,20)
InChIKeyYKRXXFMGIJZRMF-UHFFFAOYSA-N
XLogP2.02
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide (CID 71871171) is 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide is Cc1csc(CCCNc2ccc(S(N)(=O)=O)cc2C#N)n1.
What is the InChIKey of 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide?
The InChIKey is YKRXXFMGIJZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-10-9-21-14(18-10)3-2-6-17-13-5-4-12(22(16,19)20)7-11(13)8-15/h4-5,7,9,17H,2-3,6H2,1H3,(H2,16,19,20).
What are the key properties of 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide?
3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide has a molecular weight of 336.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[3-(4-methyl-1,3-thiazol-2-yl)propylamino]benzenesulfonamide is sourced from PubChem (CID 71871171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).