3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide

C12H10ClN3O2S2 — CID 75420865

IUPAC3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(Cl)c2C#N)sc1C
InChIInChI=1S/C12H10ClN3O2S2/c1-7-8(2)19-12(15-7)16-20(17,18)11-5-3-4-10(13)9(11)6-14/h3-5H,1-2H3,(H,15,16)
InChIKeyCZINQQVZXQJDEL-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.09
Rot. Bonds3

About 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide

3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 75420865) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID75420865
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc(Cl)c2C#N)sc1C
InChIInChI=1S/C12H10ClN3O2S2/c1-7-8(2)19-12(15-7)16-20(17,18)11-5-3-4-10(13)9(11)6-14/h3-5H,1-2H3,(H,15,16)
InChIKeyCZINQQVZXQJDEL-UHFFFAOYSA-N
XLogP3.09
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide (CID 75420865) is 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc(Cl)c2C#N)sc1C.
What is the InChIKey of 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CZINQQVZXQJDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c1-7-8(2)19-12(15-7)16-20(17,18)11-5-3-4-10(13)9(11)6-14/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide?
3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 327.82 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 75420865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).