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

C23H19NO2S — CID 102156687

IUPAC13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c4ccc(C)c2c34)cc1
InChIInChI=1S/C23H19NO2S/c1-15-7-10-19(11-8-15)27(25,26)24-14-18-13-17-5-3-4-6-20(17)21-12-9-16(2)23(24)22(18)21/h3-13H,14H2,1-2H3
InChIKeyHZNIOFNBIZIFSZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.32
Rot. Bonds2

About 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene

13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene (PubChem CID 102156687) has the molecular formula C23H19NO2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene.

Molecular Properties

Compound Name13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
PubChem CID102156687
Molecular FormulaC23H19NO2S
Molecular Weight373.48 g/mol
Exact Mass373.11
IUPAC Name13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c4ccc(C)c2c34)cc1
InChIInChI=1S/C23H19NO2S/c1-15-7-10-19(11-8-15)27(25,26)24-14-18-13-17-5-3-4-6-20(17)21-12-9-16(2)23(24)22(18)21/h3-13H,14H2,1-2H3
InChIKeyHZNIOFNBIZIFSZ-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 101443949
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
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8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
CID 134837848
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The IUPAC name of 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene (CID 102156687) is 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene.
What is the SMILES notation for 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The canonical SMILES for 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene is Cc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c4ccc(C)c2c34)cc1.
What is the InChIKey of 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
The InChIKey is HZNIOFNBIZIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2S/c1-15-7-10-19(11-8-15)27(25,26)24-14-18-13-17-5-3-4-6-20(17)21-12-9-16(2)23(24)22(18)21/h3-13H,14H2,1-2H3.
What are the key properties of 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene?
13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene has a molecular weight of 373.48 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 102156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).