4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide

C17H15N5O2S2 — CID 127036466

IUPAC4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide
SMILESCc1ccc2c(n1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIInChI=1S/C17H15N5O2S2/c1-10-2-7-14-15-11(9-25-16(14)20-10)8-19-17(22-15)21-12-3-5-13(6-4-12)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24)(H,19,21,22)
InChIKeyZOEYPWOMIXAXOI-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.84
Rot. Bonds3

About 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide

4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide (PubChem CID 127036466) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide
PubChem CID127036466
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide
SMILESCc1ccc2c(n1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
InChIInChI=1S/C17H15N5O2S2/c1-10-2-7-14-15-11(9-25-16(14)20-10)8-19-17(22-15)21-12-3-5-13(6-4-12)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24)(H,19,21,22)
InChIKeyZOEYPWOMIXAXOI-UHFFFAOYSA-N
XLogP2.84
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide (CID 127036466) is 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide is Cc1ccc2c(n1)SCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2.
What is the InChIKey of 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide?
The InChIKey is ZOEYPWOMIXAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-10-2-7-14-15-11(9-25-16(14)20-10)8-19-17(22-15)21-12-3-5-13(6-4-12)26(18,23)24/h2-8H,9H2,1H3,(H2,18,23,24)(H,19,21,22).
What are the key properties of 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide?
4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide has a molecular weight of 385.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-methyl-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 127036466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).