(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate

C22H23N3O3S — CID 87741502

IUPAC(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCCc2ccccc2-3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-11-13-17(14-12-15)29(26,27)28-21-19-10-4-2-3-7-16-8-5-6-9-18(16)20(19)24-22(23)25-21/h5-6,8-9,11-14H,2-4,7,10H2,1H3,(H2,23,24,25)
InChIKeyWMGQLLDWKSSKMX-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.07
Rot. Bonds3

About (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate

(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate (PubChem CID 87741502) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate
PubChem CID87741502
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCCc2ccccc2-3)cc1
InChIInChI=1S/C22H23N3O3S/c1-15-11-13-17(14-12-15)29(26,27)28-21-19-10-4-2-3-7-16-8-5-6-9-18(16)20(19)24-22(23)25-21/h5-6,8-9,11-14H,2-4,7,10H2,1H3,(H2,23,24,25)
InChIKeyWMGQLLDWKSSKMX-UHFFFAOYSA-N
XLogP4.07
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate (CID 87741502) is (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(N)nc3c2CCCCCc2ccccc2-3)cc1.
What is the InChIKey of (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate?
The InChIKey is WMGQLLDWKSSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-11-13-17(14-12-15)29(26,27)28-21-19-10-4-2-3-7-16-8-5-6-9-18(16)20(19)24-22(23)25-21/h5-6,8-9,11-14H,2-4,7,10H2,1H3,(H2,23,24,25).
What are the key properties of (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate?
(4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate has a molecular weight of 409.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-6-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87741502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).