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

C21H22N2O3S — CID 58258836

IUPAC5-(benzenesulfonyl)-7-methoxy-9-methyl-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)CC1CCC3N1
InChIInChI=1S/C21H22N2O3S/c1-23-18-10-13-8-9-17(22-13)20(18)16-11-15(12-19(26-2)21(16)23)27(24,25)14-6-4-3-5-7-14/h3-7,11-13,17,22H,8-10H2,1-2H3
InChIKeyZAKOAAGMLYVQEK-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.37
Rot. Bonds3

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

5-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258836) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-methoxy-9-methyl-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-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258836
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name5-(benzenesulfonyl)-7-methoxy-9-methyl-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)CC1CCC3N1
InChIInChI=1S/C21H22N2O3S/c1-23-18-10-13-8-9-17(22-13)20(18)16-11-15(12-19(26-2)21(16)23)27(24,25)14-6-4-3-5-7-14/h3-7,11-13,17,22H,8-10H2,1-2H3
InChIKeyZAKOAAGMLYVQEK-UHFFFAOYSA-N
XLogP3.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258781
7-methoxy-9-methyl-5-(3-methylindol-1-yl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258821
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67173175
7,9-dimethyl-5-pyrimidin-5-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085750
5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 52913102
5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
CID 123138953
N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
CID 67085076
9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258844
9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 57392615
9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085265
5-[(5-chloro-3-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258823
4-(1H-indol-2-ylsulfonyl)-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 67085773

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-methoxy-9-methyl-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-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258836) is 5-(benzenesulfonyl)-7-methoxy-9-methyl-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-methyl-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-methyl-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)CC1CCC3N1.
What is the InChIKey of 5-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is ZAKOAAGMLYVQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-23-18-10-13-8-9-17(22-13)20(18)16-11-15(12-19(26-2)21(16)23)27(24,25)14-6-4-3-5-7-14/h3-7,11-13,17,22H,8-10H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 382.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).