3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C37H35ClN8O3S2 — CID 167782912

About 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 167782912) has the molecular formula C37H35ClN8O3S2 and a molecular weight of 739.33 g/mol. Its IUPAC name is 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 167782912
• Molecular Formula: C37H35ClN8O3S2
• Molecular Weight: 739.33 g/mol
• Exact Mass: 738.20
• IUPAC Name: 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1cccc(-n2c(SCC(=O)N3CCN(c4nc(-c5ccccc5)c5cc(Cl)ccc5n4)CC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
• InChI: InChI=1S/C37H35ClN8O3S2/c1-25-9-7-13-29(21-25)46-35(27-12-8-14-30(22-27)51(48,49)43(2)3)41-42-37(46)50-24-33(47)44-17-19-45(20-18-44)36-39-32-16-15-28(38)23-31(32)34(40-36)26-10-5-4-6-11-26/h4-16,21-23H,17-20,24H2,1-3H3
• InChIKey: FCKCVSACYKIEDZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 117.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.33
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 167782912) is 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1cccc(-n2c(SCC(=O)N3CCN(c4nc(-c5ccccc5)c5cc(Cl)ccc5n4)CC3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1.

What is the InChIKey of 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is FCKCVSACYKIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN8O3S2/c1-25-9-7-13-29(21-25)46-35(27-12-8-14-30(22-27)51(48,49)43(2)3)41-42-37(46)50-24-33(47)44-17-19-45(20-18-44)36-39-32-16-15-28(38)23-31(32)34(40-36)26-10-5-4-6-11-26/h4-16,21-23H,17-20,24H2,1-3H3.

What are the key properties of 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 739.33 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 167782912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).