8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one

C27H24N2O3S — CID 162403629

IUPAC8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
SMILESC#CCN(c1ccccc1)C1C2C(=O)CC1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C27H24N2O3S/c1-3-17-28(20-9-5-4-6-10-20)27-24-18-25(30)26(27)22-11-7-8-12-23(22)29(24)33(31,32)21-15-13-19(2)14-16-21/h1,4-16,24,26-27H,17-18H2,2H3
InChIKeyCSMLJIHKXAWKHI-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.14
Rot. Bonds5

About 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one

8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one (PubChem CID 162403629) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
PubChem CID162403629
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
SMILESC#CCN(c1ccccc1)C1C2C(=O)CC1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12
InChIInChI=1S/C27H24N2O3S/c1-3-17-28(20-9-5-4-6-10-20)27-24-18-25(30)26(27)22-11-7-8-12-23(22)29(24)33(31,32)21-15-13-19(2)14-16-21/h1,4-16,24,26-27H,17-18H2,2H3
InChIKeyCSMLJIHKXAWKHI-UHFFFAOYSA-N
XLogP4.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
CID 162403630
4-(4-methylphenyl)sulfonyl-1-phenyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinoxalin-2-one
CID 71505777
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
4-methyl-N-[(2S,4R)-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzenesulfonamide
CID 1108481
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one (CID 162403629) is 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one is C#CCN(c1ccccc1)C1C2C(=O)CC1N(S(=O)(=O)c1ccc(C)cc1)c1ccccc12.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The InChIKey is CSMLJIHKXAWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-3-17-28(20-9-5-4-6-10-20)27-24-18-25(30)26(27)22-11-7-8-12-23(22)29(24)33(31,32)21-15-13-19(2)14-16-21/h1,4-16,24,26-27H,17-18H2,2H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one has a molecular weight of 456.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-12-(N-prop-2-ynylanilino)-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one is sourced from PubChem (CID 162403629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).