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

C20H17BrN2O3S — CID 135491952

IUPAC6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2Br)nc2c1CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17BrN2O3S/c21-17-9-5-4-8-15(17)19-22-18-11-10-14(12-16(18)20(24)23-19)27(25,26)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23,24)
InChIKeyIJYDGZWEKDBZHX-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.53
Rot. Bonds3

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

6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135491952) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135491952
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2Br)nc2c1CC(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C20H17BrN2O3S/c21-17-9-5-4-8-15(17)19-22-18-11-10-14(12-16(18)20(24)23-19)27(25,26)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23,24)
InChIKeyIJYDGZWEKDBZHX-UHFFFAOYSA-N
XLogP3.53
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135491952) is 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(-c2ccccc2Br)nc2c1CC(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is IJYDGZWEKDBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c21-17-9-5-4-8-15(17)19-22-18-11-10-14(12-16(18)20(24)23-19)27(25,26)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,23,24).
What are the key properties of 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 445.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2-(2-bromophenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135491952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).