N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C24H27BrClN5O4S — CID 118042933

About N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide

N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 118042933) has the molecular formula C24H27BrClN5O4S and a molecular weight of 596.94 g/mol. Its IUPAC name is N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• PubChem CID: 118042933
• Molecular Formula: C24H27BrClN5O4S
• Molecular Weight: 596.94 g/mol
• Exact Mass: 595.07
• IUPAC Name: N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C(C)=O)C3)c(Br)cc2c1=O
• InChI: InChI=1S/C24H27BrClN5O4S/c1-4-36(34,35)23-6-5-17(26)10-22(23)28-31-14-27-21-9-16(20(25)11-19(21)24(31)33)12-30-8-7-18(13-30)29(3)15(2)32/h5-6,9-11,14,18,28H,4,7-8,12-13H2,1-3H3/t18-/m1/s1
• InChIKey: OZAUMXMPACNFII-GOSISDBHSA-N
• XLogP: 3.53
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.94
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The IUPAC name of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 118042933) is N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CC[C@@H](N(C)C(C)=O)C3)c(Br)cc2c1=O.

What is the InChIKey of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

The InChIKey is OZAUMXMPACNFII-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27BrClN5O4S/c1-4-36(34,35)23-6-5-17(26)10-22(23)28-31-14-27-21-9-16(20(25)11-19(21)24(31)33)12-30-8-7-18(13-30)29(3)15(2)32/h5-6,9-11,14,18,28H,4,7-8,12-13H2,1-3H3/t18-/m1/s1.

What are the key properties of N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide?

N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 596.94 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118042933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).