16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene

C25H20N2O2S — CID 101444566

IUPAC16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c5ccccc5[nH]c4c4ccc(C)c2c34)cc1
InChIInChI=1S/C25H20N2O2S/c1-15-7-10-18(11-8-15)30(28,29)27-14-17-13-21-19-5-3-4-6-22(19)26-24(21)20-12-9-16(2)25(27)23(17)20/h3-13,26H,14H2,1-2H3
InChIKeyZUYJVBHQHQOLPA-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.80
Rot. Bonds2

About 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene

16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene (PubChem CID 101444566) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene.

Molecular Properties

Compound Name16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene
PubChem CID101444566
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c5ccccc5[nH]c4c4ccc(C)c2c34)cc1
InChIInChI=1S/C25H20N2O2S/c1-15-7-10-18(11-8-15)30(28,29)27-14-17-13-21-19-5-3-4-6-22(19)26-24(21)20-12-9-16(2)25(27)23(17)20/h3-13,26H,14H2,1-2H3
InChIKeyZUYJVBHQHQOLPA-UHFFFAOYSA-N
XLogP5.80
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene with MolForge

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Related Compounds

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13-methyl-11-(4-nitrophenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
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Frequently Asked Questions

What is the IUPAC name of 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene?
The IUPAC name of 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene (CID 101444566) is 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene.
What is the SMILES notation for 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene?
The canonical SMILES for 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene is Cc1ccc(S(=O)(=O)N2Cc3cc4c5ccccc5[nH]c4c4ccc(C)c2c34)cc1.
What is the InChIKey of 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene?
The InChIKey is ZUYJVBHQHQOLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-15-7-10-18(11-8-15)30(28,29)27-14-17-13-21-19-5-3-4-6-22(19)26-24(21)20-12-9-16(2)25(27)23(17)20/h3-13,26H,14H2,1-2H3.
What are the key properties of 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene?
16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene has a molecular weight of 412.51 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene is sourced from PubChem (CID 101444566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).