5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H24N2O3S — CID 58258868

IUPAC5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1C
InChIInChI=1S/C22H24N2O3S/c1-23-14-9-10-18(23)21-17-12-16(28(25,26)15-7-5-4-6-8-15)13-20(27-3)22(17)24(2)19(21)11-14/h4-8,12-14,18H,9-11H2,1-3H3
InChIKeyHTZXRCIYXVRXGI-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.71
Rot. Bonds3

About 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258868) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258868
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1C
InChIInChI=1S/C22H24N2O3S/c1-23-14-9-10-18(23)21-17-12-16(28(25,26)15-7-5-4-6-8-15)13-20(27-3)22(17)24(2)19(21)11-14/h4-8,12-14,18H,9-11H2,1-3H3
InChIKeyHTZXRCIYXVRXGI-UHFFFAOYSA-N
XLogP3.71
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258868) is 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1C.
What is the InChIKey of 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is HTZXRCIYXVRXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-23-14-9-10-18(23)21-17-12-16(28(25,26)15-7-5-4-6-8-15)13-20(27-3)22(17)24(2)19(21)11-14/h4-8,12-14,18H,9-11H2,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 396.51 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-methoxy-9,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).