[(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid

C24H24ClF3N4O6S — CID 122552862

About [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 122552862) has the molecular formula C24H24ClF3N4O6S and a molecular weight of 588.99 g/mol. Its IUPAC name is [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid
• PubChem CID: 122552862
• Molecular Formula: C24H24ClF3N4O6S
• Molecular Weight: 588.99 g/mol
• Exact Mass: 588.11
• IUPAC Name: [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2cc(CN3CC[C@H](NC(=O)O)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H24ClF3N4O6S/c1-2-39(37,38)20-4-3-15(25)7-14(20)11-32-21(33)17-9-18(24(26,27)28)13(8-19(17)30-22(32)34)10-31-6-5-16(12-31)29-23(35)36/h3-4,7-9,16,29H,2,5-6,10-12H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1
• InChIKey: UACAYOUOJCTVAM-INIZCTEOSA-N
• XLogP: 3.05
• TPSA: 141.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.99
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid (CID 122552862) is [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2cc(CN3CC[C@H](NC(=O)O)C3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

The InChIKey is UACAYOUOJCTVAM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClF3N4O6S/c1-2-39(37,38)20-4-3-15(25)7-14(20)11-32-21(33)17-9-18(24(26,27)28)13(8-19(17)30-22(32)34)10-31-6-5-16(12-31)29-23(35)36/h3-4,7-9,16,29H,2,5-6,10-12H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1.

What are the key properties of [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid?

[(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 588.99 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 122552862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).