3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene

C28H35N3O4S2 — CID 11800633

IUPAC3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(c3)C2)cc1
InChIInChI=1S/C28H35N3O4S2/c1-23-8-12-27(13-9-23)36(32,33)30-18-4-16-29-17-5-19-31(22-26-7-3-6-25(20-26)21-30)37(34,35)28-14-10-24(2)11-15-28/h3,6-15,20,29H,4-5,16-19,21-22H2,1-2H3
InChIKeyTZOYXHOCYYGZMP-UHFFFAOYSA-N
MW541.74 g/mol
LogP4.07
Rot. Bonds4

About 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene

3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (PubChem CID 11800633) has the molecular formula C28H35N3O4S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene.

Molecular Properties

Compound Name3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
PubChem CID11800633
Molecular FormulaC28H35N3O4S2
Molecular Weight541.74 g/mol
Exact Mass541.21
IUPAC Name3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(c3)C2)cc1
InChIInChI=1S/C28H35N3O4S2/c1-23-8-12-27(13-9-23)36(32,33)30-18-4-16-29-17-5-19-31(22-26-7-3-6-25(20-26)21-30)37(34,35)28-14-10-24(2)11-15-28/h3,6-15,20,29H,4-5,16-19,21-22H2,1-2H3
InChIKeyTZOYXHOCYYGZMP-UHFFFAOYSA-N
XLogP4.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
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CID 119963151
1-(4-methylphenyl)sulfonyl-azacycloundecane
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1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
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CID 21146686
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1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
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Frequently Asked Questions

What is the IUPAC name of 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The IUPAC name of 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene (CID 11800633) is 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene.
What is the SMILES notation for 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The canonical SMILES for 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene is Cc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(c3)C2)cc1.
What is the InChIKey of 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
The InChIKey is TZOYXHOCYYGZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S2/c1-23-8-12-27(13-9-23)36(32,33)30-18-4-16-29-17-5-19-31(22-26-7-3-6-25(20-26)21-30)37(34,35)28-14-10-24(2)11-15-28/h3,6-15,20,29H,4-5,16-19,21-22H2,1-2H3.
What are the key properties of 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene?
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene has a molecular weight of 541.74 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene is sourced from PubChem (CID 11800633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).