2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide

C13H12ClN3O2S2 — CID 61040952

IUPAC2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H12ClN3O2S2/c1-8(11-5-3-10(7-15)4-6-11)17-21(18,19)12-9(2)16-13(14)20-12/h3-6,8,17H,1-2H3
InChIKeyLNTXHFFYBUNKEO-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.02
Rot. Bonds4

About 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide

2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 61040952) has the molecular formula C13H12ClN3O2S2 and a molecular weight of 341.85 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
PubChem CID61040952
Molecular FormulaC13H12ClN3O2S2
Molecular Weight341.85 g/mol
Exact Mass341.01
IUPAC Name2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H12ClN3O2S2/c1-8(11-5-3-10(7-15)4-6-11)17-21(18,19)12-9(2)16-13(14)20-12/h3-6,8,17H,1-2H3
InChIKeyLNTXHFFYBUNKEO-UHFFFAOYSA-N
XLogP3.02
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide (CID 61040952) is 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide is Cc1nc(Cl)sc1S(=O)(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is LNTXHFFYBUNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S2/c1-8(11-5-3-10(7-15)4-6-11)17-21(18,19)12-9(2)16-13(14)20-12/h3-6,8,17H,1-2H3.
What are the key properties of 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide?
2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 341.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-cyanophenyl)ethyl]-4-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 61040952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).