4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide

C14H12N4O3S2 — CID 90625668

About 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide

4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide (PubChem CID 90625668) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
• PubChem CID: 90625668
• Molecular Formula: C14H12N4O3S2
• Molecular Weight: 348.41 g/mol
• Exact Mass: 348.04
• IUPAC Name: 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
• SMILES: N#Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
• InChI: InChI=1S/C14H12N4O3S2/c15-8-9-3-5-10(6-4-9)23(20,21)18-14-17-11-2-1-7-16-13(19)12(11)22-14/h3-6H,1-2,7H2,(H,16,19)(H,17,18)
• InChIKey: JKGDGLXUARKFSF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.41
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?

The IUPAC name of 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide (CID 90625668) is 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1.

What is the InChIKey of 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?

The InChIKey is JKGDGLXUARKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S2/c15-8-9-3-5-10(6-4-9)23(20,21)18-14-17-11-2-1-7-16-13(19)12(11)22-14/h3-6H,1-2,7H2,(H,16,19)(H,17,18).

What are the key properties of 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?

4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide has a molecular weight of 348.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide is sourced from PubChem (CID 90625668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).