N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide

C17H16N4O3S — CID 11462429

IUPACN-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NCC(O)c3cc4cccnc4n32)cc1
InChIInChI=1S/C17H16N4O3S/c1-11-4-6-13(7-5-11)25(23,24)20-17-19-10-15(22)14-9-12-3-2-8-18-16(12)21(14)17/h2-9,15,22H,10H2,1H3,(H,19,20)
InChIKeyAAMFETYGBRJDDV-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.57
Rot. Bonds2

About N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide

N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide (PubChem CID 11462429) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide
PubChem CID11462429
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NCC(O)c3cc4cccnc4n32)cc1
InChIInChI=1S/C17H16N4O3S/c1-11-4-6-13(7-5-11)25(23,24)20-17-19-10-15(22)14-9-12-3-2-8-18-16(12)21(14)17/h2-9,15,22H,10H2,1H3,(H,19,20)
InChIKeyAAMFETYGBRJDDV-UHFFFAOYSA-N
XLogP1.57
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide (CID 11462429) is N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=NCC(O)c3cc4cccnc4n32)cc1.
What is the InChIKey of N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide?
The InChIKey is AAMFETYGBRJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-4-6-13(7-5-11)25(23,24)20-17-19-10-15(22)14-9-12-3-2-8-18-16(12)21(14)17/h2-9,15,22H,10H2,1H3,(H,19,20).
What are the key properties of N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide?
N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide has a molecular weight of 356.41 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11462429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).