4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C12H11N3O2S2 — CID 79195968

IUPAC4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NCc2cscn2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-6-5-10-1-3-12(4-2-10)19(16,17)15-7-11-8-18-9-14-11/h1-4,8-9,15H,5,7H2
InChIKeyHEZPBYGUQDFRGL-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.69
Rot. Bonds5

About 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 79195968) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID79195968
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(=O)(=O)NCc2cscn2)cc1
InChIInChI=1S/C12H11N3O2S2/c13-6-5-10-1-3-12(4-2-10)19(16,17)15-7-11-8-18-9-14-11/h1-4,8-9,15H,5,7H2
InChIKeyHEZPBYGUQDFRGL-UHFFFAOYSA-N
XLogP1.69
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824323
1-cyano-N-(1,3-thiazol-4-ylmethyl)methanesulfonamide
CID 63823756
4-(propylamino)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63824191
3-chloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458302
4-(cyanomethyl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 103721191
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 79186636
4-amino-3-chloro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 113288438
4-(cyanomethyl)-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 103721070
3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458470
2-oxo-N-(1,3-thiazol-4-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 49458352
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 79195968) is 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is N#CCc1ccc(S(=O)(=O)NCc2cscn2)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is HEZPBYGUQDFRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-6-5-10-1-3-12(4-2-10)19(16,17)15-7-11-8-18-9-14-11/h1-4,8-9,15H,5,7H2.
What are the key properties of 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 293.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 79195968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).