4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C14H15N3O2S2 — CID 79203421

IUPAC4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H15N3O2S2/c1-11-10-20-14(17-11)7-9-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,10,16H,6-7,9H2,1H3
InChIKeyYGMDVOWYLLEMRD-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.04
Rot. Bonds6

About 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 79203421) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID79203421
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1csc(CCNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C14H15N3O2S2/c1-11-10-20-14(17-11)7-9-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,10,16H,6-7,9H2,1H3
InChIKeyYGMDVOWYLLEMRD-UHFFFAOYSA-N
XLogP2.04
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110739236
6-(methylamino)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 63245102
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 47371845
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
1-ethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 122567250
4-(aminomethyl)-2-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 79179862
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenylethanesulfonamide
CID 110739268

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 79203421) is 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is Cc1csc(CCNS(=O)(=O)c2ccc(CC#N)cc2)n1.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is YGMDVOWYLLEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-11-10-20-14(17-11)7-9-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,10,16H,6-7,9H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 321.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 79203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).