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

C25H24N2O3S — CID 162403630

IUPAC12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C3C(=O)CC2C3Nc2ccccc2C)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-11-13-18(14-12-16)31(29,30)27-21-10-6-4-8-19(21)24-23(28)15-22(27)25(24)26-20-9-5-3-7-17(20)2/h3-14,22,24-26H,15H2,1-2H3
InChIKeyZCEYBQGOYYRCCB-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.42
Rot. Bonds4

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

12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one (PubChem CID 162403630) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one.

Molecular Properties

Compound Name12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
PubChem CID162403630
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3C3C(=O)CC2C3Nc2ccccc2C)cc1
InChIInChI=1S/C25H24N2O3S/c1-16-11-13-18(14-12-16)31(29,30)27-21-10-6-4-8-19(21)24-23(28)15-22(27)25(24)26-20-9-5-3-7-17(20)2/h3-14,22,24-26H,15H2,1-2H3
InChIKeyZCEYBQGOYYRCCB-UHFFFAOYSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
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CID 10519271
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The IUPAC name of 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one (CID 162403630) is 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one.
What is the SMILES notation for 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The canonical SMILES for 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one is Cc1ccc(S(=O)(=O)N2c3ccccc3C3C(=O)CC2C3Nc2ccccc2C)cc1.
What is the InChIKey of 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
The InChIKey is ZCEYBQGOYYRCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-16-11-13-18(14-12-16)31(29,30)27-21-10-6-4-8-19(21)24-23(28)15-22(27)25(24)26-20-9-5-3-7-17(20)2/h3-14,22,24-26H,15H2,1-2H3.
What are the key properties of 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one?
12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one has a molecular weight of 432.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one is sourced from PubChem (CID 162403630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).