1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea

C28H22N4O4S — CID 3087297

IUPAC1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C28H22N4O4S/c1-19-11-13-21(14-12-19)29-28(34)31-37(35,36)23-17-15-22(16-18-23)32-26(20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)27(32)33/h2-18H,1H3,(H2,29,31,34)
InChIKeyRPCRBXZYLANVDB-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.87
Rot. Bonds5

About 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea

1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea (PubChem CID 3087297) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea
PubChem CID3087297
Molecular FormulaC28H22N4O4S
Molecular Weight510.58 g/mol
Exact Mass510.14
IUPAC Name1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea
SMILESCc1ccc(NC(=O)NS(=O)(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C28H22N4O4S/c1-19-11-13-21(14-12-19)29-28(34)31-37(35,36)23-17-15-22(16-18-23)32-26(20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)27(32)33/h2-18H,1H3,(H2,29,31,34)
InChIKeyRPCRBXZYLANVDB-UHFFFAOYSA-N
XLogP4.87
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea (CID 3087297) is 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea is Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea?
The InChIKey is RPCRBXZYLANVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-19-11-13-21(14-12-19)29-28(34)31-37(35,36)23-17-15-22(16-18-23)32-26(20-7-3-2-4-8-20)30-25-10-6-5-9-24(25)27(32)33/h2-18H,1H3,(H2,29,31,34).
What are the key properties of 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea?
1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea has a molecular weight of 510.58 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(4-oxo-2-phenylquinazolin-3-yl)phenyl]sulfonylurea is sourced from PubChem (CID 3087297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).