3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene

C23H25N3O4S2 — CID 15069694

IUPAC3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-18-6-10-22(11-7-18)31(27,28)25-14-15-26(17-21-5-3-4-20(16-25)24-21)32(29,30)23-12-8-19(2)9-13-23/h3-13H,14-17H2,1-2H3
InChIKeyLUBHCDUVPPUINK-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.09
Rot. Bonds4

About 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene

3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene (PubChem CID 15069694) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene.

Molecular Properties

Compound Name3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
PubChem CID15069694
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-18-6-10-22(11-7-18)31(27,28)25-14-15-26(17-21-5-3-4-20(16-25)24-21)32(29,30)23-12-8-19(2)9-13-23/h3-13H,14-17H2,1-2H3
InChIKeyLUBHCDUVPPUINK-UHFFFAOYSA-N
XLogP3.09
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene with MolForge

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Related Compounds

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
N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
CID 71652391
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 7509881
2-methyl-5-(4-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole
CID 15231190

Frequently Asked Questions

What is the IUPAC name of 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene?
The IUPAC name of 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene (CID 15069694) is 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene.
What is the SMILES notation for 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene?
The canonical SMILES for 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1.
What is the InChIKey of 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene?
The InChIKey is LUBHCDUVPPUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-18-6-10-22(11-7-18)31(27,28)25-14-15-26(17-21-5-3-4-20(16-25)24-21)32(29,30)23-12-8-19(2)9-13-23/h3-13H,14-17H2,1-2H3.
What are the key properties of 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene?
3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene has a molecular weight of 471.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene is sourced from PubChem (CID 15069694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).