5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one

C27H26N2O5S2 — CID 11081928

IUPAC5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC4C(=O)C=C5CN(S(=O)(=O)c6ccc(C)cc6)CC54C=C3C2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-18-3-7-23(8-4-18)35(31,32)28-14-20-11-25-26(30)12-22-16-29(17-27(22,25)13-21(20)15-28)36(33,34)24-9-5-19(2)6-10-24/h3-13,25H,14-17H2,1-2H3
InChIKeyBEQCGQYHYWQXFS-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.99
Rot. Bonds4

About 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one

5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one (PubChem CID 11081928) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one.

Molecular Properties

Compound Name5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one
PubChem CID11081928
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Name5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one
SMILESCc1ccc(S(=O)(=O)N2CC3=CC4C(=O)C=C5CN(S(=O)(=O)c6ccc(C)cc6)CC54C=C3C2)cc1
InChIInChI=1S/C27H26N2O5S2/c1-18-3-7-23(8-4-18)35(31,32)28-14-20-11-25-26(30)12-22-16-29(17-27(22,25)13-21(20)15-28)36(33,34)24-9-5-19(2)6-10-24/h3-13,25H,14-17H2,1-2H3
InChIKeyBEQCGQYHYWQXFS-UHFFFAOYSA-N
XLogP2.99
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
2-Tosyl-2,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5(1H)-one
CID 9838502
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437
(6aR)-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10869583
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038
(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11381199
1-[(7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,7,7a-tetrahydroisoindol-5-yl]ethanone
CID 11567369
(3aE,9E)-4,6,9-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7-tetrahydrocycloocta[c]pyrrol-8-one
CID 11582911
(3aS,4E,9aR)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,3a,6,7,9,9a-hexahydro-1H-cycloocta[c]pyrrol-8-one
CID 23629180

Frequently Asked Questions

What is the IUPAC name of 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one?
The IUPAC name of 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one (CID 11081928) is 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one.
What is the SMILES notation for 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one?
The canonical SMILES for 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one is Cc1ccc(S(=O)(=O)N2CC3=CC4C(=O)C=C5CN(S(=O)(=O)c6ccc(C)cc6)CC54C=C3C2)cc1.
What is the InChIKey of 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one?
The InChIKey is BEQCGQYHYWQXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-18-3-7-23(8-4-18)35(31,32)28-14-20-11-25-26(30)12-22-16-29(17-27(22,25)13-21(20)15-28)36(33,34)24-9-5-19(2)6-10-24/h3-13,25H,14-17H2,1-2H3.
What are the key properties of 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one?
5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one has a molecular weight of 522.65 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14-bis-(4-methylphenyl)sulfonyl-5,14-diazatetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-trien-10-one is sourced from PubChem (CID 11081928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).