4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol

C20H16N6O3S — CID 70942325

IUPAC4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
SMILESCn1cc(-c2cnc3c(c2)c2c(O)c(N)ncc2n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C20H16N6O3S/c1-25-11-13(9-24-25)12-7-15-17-16(10-22-19(21)18(17)27)26(20(15)23-8-12)30(28,29)14-5-3-2-4-6-14/h2-11,27H,1H3,(H2,21,22)
InChIKeyPMORKELPCWNGCR-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.51
Rot. Bonds3

About 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol

4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol (PubChem CID 70942325) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol.

Molecular Properties

Compound Name4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
PubChem CID70942325
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Name4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol
SMILESCn1cc(-c2cnc3c(c2)c2c(O)c(N)ncc2n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C20H16N6O3S/c1-25-11-13(9-24-25)12-7-15-17-16(10-22-19(21)18(17)27)26(20(15)23-8-12)30(28,29)14-5-3-2-4-6-14/h2-11,27H,1H3,(H2,21,22)
InChIKeyPMORKELPCWNGCR-UHFFFAOYSA-N
XLogP2.51
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The IUPAC name of 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol (CID 70942325) is 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol.
What is the SMILES notation for 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The canonical SMILES for 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol is Cn1cc(-c2cnc3c(c2)c2c(O)c(N)ncc2n3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
The InChIKey is PMORKELPCWNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c1-25-11-13(9-24-25)12-7-15-17-16(10-22-19(21)18(17)27)26(20(15)23-8-12)30(28,29)14-5-3-2-4-6-14/h2-11,27H,1H3,(H2,21,22).
What are the key properties of 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol?
4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol has a molecular weight of 420.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(benzenesulfonyl)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-ol is sourced from PubChem (CID 70942325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).