4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide

C24H22N6O3S — CID 25213460

IUPAC4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1
InChIInChI=1S/C24H22N6O3S/c1-15-5-9-18(10-6-15)29-13-20(17-7-11-19(12-8-17)34(32,33)28(3)4)21-23(29)25-14-30-24(21)26-22(27-30)16(2)31/h5-14H,1-4H3
InChIKeyVXOLYAXGFAKANK-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.50
Rot. Bonds5

About 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide

4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 25213460) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID25213460
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1
InChIInChI=1S/C24H22N6O3S/c1-15-5-9-18(10-6-15)29-13-20(17-7-11-19(12-8-17)34(32,33)28(3)4)21-23(29)25-14-30-24(21)26-22(27-30)16(2)31/h5-14H,1-4H3
InChIKeyVXOLYAXGFAKANK-UHFFFAOYSA-N
XLogP3.50
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide (CID 25213460) is 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide is CC(=O)c1nc2c3c(-c4ccc(S(=O)(=O)N(C)C)cc4)cn(-c4ccc(C)cc4)c3ncn2n1.
What is the InChIKey of 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VXOLYAXGFAKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-15-5-9-18(10-6-15)29-13-20(17-7-11-19(12-8-17)34(32,33)28(3)4)21-23(29)25-14-30-24(21)26-22(27-30)16(2)31/h5-14H,1-4H3.
What are the key properties of 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 474.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-10-(4-methylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-12-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25213460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).