2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one

C19H18BrClN4O3S — CID 135940479

IUPAC2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H18BrClN4O3S/c20-13-1-4-15(5-2-13)29(27,28)25-9-7-24(8-10-25)12-18-22-17-6-3-14(21)11-16(17)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyIJMQUWJWWOKRLK-UHFFFAOYSA-N
MW497.80 g/mol
LogP2.85
Rot. Bonds4

About 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one (PubChem CID 135940479) has the molecular formula C19H18BrClN4O3S and a molecular weight of 497.80 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
PubChem CID135940479
Molecular FormulaC19H18BrClN4O3S
Molecular Weight497.80 g/mol
Exact Mass496.00
IUPAC Name2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H18BrClN4O3S/c20-13-1-4-15(5-2-13)29(27,28)25-9-7-24(8-10-25)12-18-22-17-6-3-14(21)11-16(17)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyIJMQUWJWWOKRLK-UHFFFAOYSA-N
XLogP2.85
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875306
6-chloro-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135783142
5-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461292
N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
CID 135882940

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one (CID 135940479) is 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
The InChIKey is IJMQUWJWWOKRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O3S/c20-13-1-4-15(5-2-13)29(27,28)25-9-7-24(8-10-25)12-18-22-17-6-3-14(21)11-16(17)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26).
What are the key properties of 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one?
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one has a molecular weight of 497.80 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135940479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).