3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane

C27H27N3O6S3 — CID 12599628

IUPAC3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
SMILESCc1ccc(S(=O)(=O)N2C3C4C(C5C(C32)N5S(=O)(=O)c2ccc(C)cc2)N4S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O6S3/c1-16-4-10-19(11-5-16)37(31,32)28-22-23(28)25-27(30(25)39(35,36)21-14-8-18(3)9-15-21)26-24(22)29(26)38(33,34)20-12-6-17(2)7-13-20/h4-15,22-27H,1-3H3
InChIKeyCRTRVVKKHRLSFB-UHFFFAOYSA-N
MW585.73 g/mol
LogP2.25
Rot. Bonds6

About 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane

3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane (PubChem CID 12599628) has the molecular formula C27H27N3O6S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane.

Molecular Properties

Compound Name3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
PubChem CID12599628
Molecular FormulaC27H27N3O6S3
Molecular Weight585.73 g/mol
Exact Mass585.11
IUPAC Name3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
SMILESCc1ccc(S(=O)(=O)N2C3C4C(C5C(C32)N5S(=O)(=O)c2ccc(C)cc2)N4S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O6S3/c1-16-4-10-19(11-5-16)37(31,32)28-22-23(28)25-27(30(25)39(35,36)21-14-8-18(3)9-15-21)26-24(22)29(26)38(33,34)20-12-6-17(2)7-13-20/h4-15,22-27H,1-3H3
InChIKeyCRTRVVKKHRLSFB-UHFFFAOYSA-N
XLogP2.25
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
7-(4-methylphenyl)sulfonyl-2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene
CID 134869418
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
6-(4-methylphenyl)sulfonyl-6-azatricyclo[5.3.0.01,5]deca-3,8-diene
CID 171935489

Frequently Asked Questions

What is the IUPAC name of 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane?
The IUPAC name of 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane (CID 12599628) is 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane.
What is the SMILES notation for 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane?
The canonical SMILES for 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane is Cc1ccc(S(=O)(=O)N2C3C4C(C5C(C32)N5S(=O)(=O)c2ccc(C)cc2)N4S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane?
The InChIKey is CRTRVVKKHRLSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S3/c1-16-4-10-19(11-5-16)37(31,32)28-22-23(28)25-27(30(25)39(35,36)21-14-8-18(3)9-15-21)26-24(22)29(26)38(33,34)20-12-6-17(2)7-13-20/h4-15,22-27H,1-3H3.
What are the key properties of 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane?
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane has a molecular weight of 585.73 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane is sourced from PubChem (CID 12599628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).