6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C27H24N2O4S — CID 135414487

IUPAC6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(OCc3ccccc3)cc2)nc2c1CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C27H24N2O4S/c30-27-24-17-23(34(31,32)22-9-5-2-6-10-22)15-16-25(24)28-26(29-27)20-11-13-21(14-12-20)33-18-19-7-3-1-4-8-19/h1-14,23H,15-18H2,(H,28,29,30)
InChIKeyRAZLZCFVMHSSFG-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.35
Rot. Bonds6

About 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135414487) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135414487
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(OCc3ccccc3)cc2)nc2c1CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C27H24N2O4S/c30-27-24-17-23(34(31,32)22-9-5-2-6-10-22)15-16-25(24)28-26(29-27)20-11-13-21(14-12-20)33-18-19-7-3-1-4-8-19/h1-14,23H,15-18H2,(H,28,29,30)
InChIKeyRAZLZCFVMHSSFG-UHFFFAOYSA-N
XLogP4.35
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135414487) is 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(OCc3ccccc3)cc2)nc2c1CC(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is RAZLZCFVMHSSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-27-24-17-23(34(31,32)22-9-5-2-6-10-22)15-16-25(24)28-26(29-27)20-11-13-21(14-12-20)33-18-19-7-3-1-4-8-19/h1-14,23H,15-18H2,(H,28,29,30).
What are the key properties of 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 472.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135414487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).