2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide

C25H24N4O4S2 — CID 2458895

IUPAC2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H24N4O4S2/c1-17-13-14-19(35(32,33)28(2)3)15-22(17)29-24(31)20-11-7-8-12-21(20)27-25(29)34-16-23(30)26-18-9-5-4-6-10-18/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyIUMOLOXHKDPGHF-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.68
Rot. Bonds7

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

2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 2458895) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID2458895
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H24N4O4S2/c1-17-13-14-19(35(32,33)28(2)3)15-22(17)29-24(31)20-11-7-8-12-21(20)27-25(29)34-16-23(30)26-18-9-5-4-6-10-18/h4-15H,16H2,1-3H3,(H,26,30)
InChIKeyIUMOLOXHKDPGHF-UHFFFAOYSA-N
XLogP3.68
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(Azepane-1-sulfonyl)phenyl]-2-({3-[3-(morpholin-4-yl)propyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetamide
CID 4012995
2-(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168273072
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168273363
2-(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 168275640
(4-oxo-3-phenylquinazolin-2-yl) (1E)-2-oxo-N-(4-sulfamoylanilino)propanimidothioate
CID 168275798
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
3-(4-oxoquinazolin-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 1291315
N-{4-[(diethylamino)sulfonyl]phenyl}-2-(4-oxo-3(4H)-quinazolinyl)acetamide
CID 2202357
Benzenesulfonamide, N-[2-(3,4-dihydro-4-oxo-2-quinazolinyl)phenyl]-4-methyl-
CID 135400588
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153
3-(4-oxo-3(4H)-quinazolinyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]propanamide
CID 1096313
2-{methyl[(4-methylphenyl)sulfonyl]amino}-N-{2-[(propylamino)carbonyl]phenyl}benzamide
CID 2205012

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide (CID 2458895) is 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide is Cc1ccc(S(=O)(=O)N(C)C)cc1-n1c(SCC(=O)Nc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is IUMOLOXHKDPGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-17-13-14-19(35(32,33)28(2)3)15-22(17)29-24(31)20-11-7-8-12-21(20)27-25(29)34-16-23(30)26-18-9-5-4-6-10-18/h4-15H,16H2,1-3H3,(H,26,30).
What are the key properties of 2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide?
2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 508.63 g/mol, XLogP of 3.68, 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-phenylacetamide is sourced from PubChem (CID 2458895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).