N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide

C26H28Cl2N4O5S — CID 160865506

About N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide

N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 160865506) has the molecular formula C26H28Cl2N4O5S and a molecular weight of 579.51 g/mol. Its IUPAC name is N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
• PubChem CID: 160865506
• Molecular Formula: C26H28Cl2N4O5S
• Molecular Weight: 579.51 g/mol
• Exact Mass: 578.12
• IUPAC Name: N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
• SMILES: C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNS(C)(=O)=O
• InChI: InChI=1S/C26H28Cl2N4O5S/c1-5-23(33)32-14-15(8-18(32)13-30-38(4,34)35)9-22-29-12-17-10-16(6-7-19(17)31-22)24-25(27)20(36-2)11-21(37-3)26(24)28/h5-7,10-12,15,18,30H,1,8-9,13-14H2,2-4H3/t15-,18+/m1/s1
• InChIKey: ZGPYXUOBLJHLHU-QAPCUYQASA-N
• XLogP: 4.12
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.51
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide (CID 160865506) is N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNS(C)(=O)=O.

What is the InChIKey of N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

The InChIKey is ZGPYXUOBLJHLHU-QAPCUYQASA-N. The full InChI is InChI=1S/C26H28Cl2N4O5S/c1-5-23(33)32-14-15(8-18(32)13-30-38(4,34)35)9-22-29-12-17-10-16(6-7-19(17)31-22)24-25(27)20(36-2)11-21(37-3)26(24)28/h5-7,10-12,15,18,30H,1,8-9,13-14H2,2-4H3/t15-,18+/m1/s1.

What are the key properties of N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide?

N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 579.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 160865506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).