4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide

C15H12N4O2S2 — CID 71450117

IUPAC4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIInChI=1S/C15H12N4O2S2/c16-23(20,21)12-5-3-11(4-6-12)19-14-10(8-18-19)9-22-15-13(14)2-1-7-17-15/h1-8H,9H2,(H2,16,20,21)
InChIKeyHLIMRHGQWNYSKN-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.19
Rot. Bonds2

About 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide

4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide (PubChem CID 71450117) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide
PubChem CID71450117
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
InChIInChI=1S/C15H12N4O2S2/c16-23(20,21)12-5-3-11(4-6-12)19-14-10(8-18-19)9-22-15-13(14)2-1-7-17-15/h1-8H,9H2,(H2,16,20,21)
InChIKeyHLIMRHGQWNYSKN-UHFFFAOYSA-N
XLogP2.19
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide?
The IUPAC name of 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide (CID 71450117) is 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1.
What is the InChIKey of 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide?
The InChIKey is HLIMRHGQWNYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c16-23(20,21)12-5-3-11(4-6-12)19-14-10(8-18-19)9-22-15-13(14)2-1-7-17-15/h1-8H,9H2,(H2,16,20,21).
What are the key properties of 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide?
4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide has a molecular weight of 344.42 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-thia-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaen-3-yl)benzenesulfonamide is sourced from PubChem (CID 71450117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).