11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene

C31H35N5O4S2 — CID 162341949

IUPAC11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)-c3cccc(n3)C2)cc1
InChIInChI=1S/C31H35N5O4S2/c1-24-10-14-28(15-11-24)41(37,38)35-20-18-34(3)19-21-36(42(39,40)29-16-12-25(2)13-17-29)23-27-7-5-9-31(33-27)30-8-4-6-26(22-35)32-30/h4-17H,18-23H2,1-3H3
InChIKeyKSMARDKCKCGPHB-UHFFFAOYSA-N
MW605.79 g/mol
LogP4.09
Rot. Bonds4

About 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene

11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene (PubChem CID 162341949) has the molecular formula C31H35N5O4S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene.

Molecular Properties

Compound Name11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
PubChem CID162341949
Molecular FormulaC31H35N5O4S2
Molecular Weight605.79 g/mol
Exact Mass605.21
IUPAC Name11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)-c3cccc(n3)C2)cc1
InChIInChI=1S/C31H35N5O4S2/c1-24-10-14-28(15-11-24)41(37,38)35-20-18-34(3)19-21-36(42(39,40)29-16-12-25(2)13-17-29)23-27-7-5-9-31(33-27)30-8-4-6-26(22-35)32-30/h4-17H,18-23H2,1-3H3
InChIKeyKSMARDKCKCGPHB-UHFFFAOYSA-N
XLogP4.09
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The IUPAC name of 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene (CID 162341949) is 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene.
What is the SMILES notation for 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The canonical SMILES for 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene is Cc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)-c3cccc(n3)C2)cc1.
What is the InChIKey of 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
The InChIKey is KSMARDKCKCGPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S2/c1-24-10-14-28(15-11-24)41(37,38)35-20-18-34(3)19-21-36(42(39,40)29-16-12-25(2)13-17-29)23-27-7-5-9-31(33-27)30-8-4-6-26(22-35)32-30/h4-17H,18-23H2,1-3H3.
What are the key properties of 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene?
11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene has a molecular weight of 605.79 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8,14-bis-(4-methylphenyl)sulfonyl-8,11,14,20,21-pentazatricyclo[14.3.1.12,6]henicosa-1(19),2,4,6(21),16(20),17-hexaene is sourced from PubChem (CID 162341949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).