2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide

C25H21F3N4O4S2 — CID 2420386

IUPAC2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O
InChIInChI=1S/C25H21F3N4O4S2/c1-14-8-9-15(38(35,36)31(2)3)12-20(14)32-24(34)16-6-4-5-7-18(16)30-25(32)37-13-21(33)29-19-11-10-17(26)22(27)23(19)28/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyDDXGTHAZNXEXHG-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.09
Rot. Bonds7

About 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide

2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 2420386) has the molecular formula C25H21F3N4O4S2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID2420386
Molecular FormulaC25H21F3N4O4S2
Molecular Weight562.60 g/mol
Exact Mass562.10
IUPAC Name2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O
InChIInChI=1S/C25H21F3N4O4S2/c1-14-8-9-15(38(35,36)31(2)3)12-20(14)32-24(34)16-6-4-5-7-18(16)30-25(32)37-13-21(33)29-19-11-10-17(26)22(27)23(19)28/h4-12H,13H2,1-3H3,(H,29,33)
InChIKeyDDXGTHAZNXEXHG-UHFFFAOYSA-N
XLogP4.09
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide (CID 2420386) is 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is DDXGTHAZNXEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S2/c1-14-8-9-15(38(35,36)31(2)3)12-20(14)32-24(34)16-6-4-5-7-18(16)30-25(32)37-13-21(33)29-19-11-10-17(26)22(27)23(19)28/h4-12H,13H2,1-3H3,(H,29,33).
What are the key properties of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide?
2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 562.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 2420386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).