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

C13H13N3O2S2 — CID 110753003

IUPAC2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide
SMILESCc1nc(N(C)S(=O)(=O)c2ccccc2C#N)sc1C
InChIInChI=1S/C13H13N3O2S2/c1-9-10(2)19-13(15-9)16(3)20(17,18)12-7-5-4-6-11(12)8-14/h4-7H,1-3H3
InChIKeyWQFCGWNCMHSNGS-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.46
Rot. Bonds3

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

2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide (PubChem CID 110753003) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide
PubChem CID110753003
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide
SMILESCc1nc(N(C)S(=O)(=O)c2ccccc2C#N)sc1C
InChIInChI=1S/C13H13N3O2S2/c1-9-10(2)19-13(15-9)16(3)20(17,18)12-7-5-4-6-11(12)8-14/h4-7H,1-3H3
InChIKeyWQFCGWNCMHSNGS-UHFFFAOYSA-N
XLogP2.46
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide (CID 110753003) is 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide is Cc1nc(N(C)S(=O)(=O)c2ccccc2C#N)sc1C.
What is the InChIKey of 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is WQFCGWNCMHSNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-9-10(2)19-13(15-9)16(3)20(17,18)12-7-5-4-6-11(12)8-14/h4-7H,1-3H3.
What are the key properties of 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide?
2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 307.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 110753003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).