6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

C34H37N3O5S2 — CID 162647995

IUPAC6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H37N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h4-16,21-22H,3,17-20,23-25H2,1-2H3
InChIKeyRJLMWBUOCLDHEH-UHFFFAOYSA-N
MW631.82 g/mol
LogP5.31
Rot. Bonds7

About 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (PubChem CID 162647995) has the molecular formula C34H37N3O5S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
PubChem CID162647995
Molecular FormulaC34H37N3O5S2
Molecular Weight631.82 g/mol
Exact Mass631.22
IUPAC Name6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H37N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h4-16,21-22H,3,17-20,23-25H2,1-2H3
InChIKeyRJLMWBUOCLDHEH-UHFFFAOYSA-N
XLogP5.31
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-methylphenyl)sulfonyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
CID 10995111
6-Methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162647994
13-(Cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162650486
7-(3-chlorophenyl)-4-ethoxy-6-(4-methylphenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine
CID 53384249
N-[(2,2-dimethylpyrano[3,2-b]pyridin-6-yl)methyl]-N,4-diphenylbenzenesulfonamide
CID 56926372
(8R)-6-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)sulfonyl-8-phenyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
CID 9549015
4-Methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium
CID 71605547
N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 44529808
13-Methoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162646564
13-Ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162665012
13-Methoxy-6-methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
CID 162646565
13-(Cyclohexylmethoxy)-6-methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
CID 162650487

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The IUPAC name of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (CID 162647995) is 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCc3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The InChIKey is RJLMWBUOCLDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h4-16,21-22H,3,17-20,23-25H2,1-2H3.
What are the key properties of 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene has a molecular weight of 631.82 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 162647995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).