2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one

C23H27BrN4O3S — CID 42714519

IUPAC2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C23H27BrN4O3S/c1-4-27-22(25-21-8-6-5-7-20(21)23(27)29)17(3)26-13-14-28(16(2)15-26)32(30,31)19-11-9-18(24)10-12-19/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyRLOZEJPYMRDVNO-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.63
Rot. Bonds5

About 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one

2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one (PubChem CID 42714519) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
PubChem CID42714519
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
SMILESCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O
InChIInChI=1S/C23H27BrN4O3S/c1-4-27-22(25-21-8-6-5-7-20(21)23(27)29)17(3)26-13-14-28(16(2)15-26)32(30,31)19-11-9-18(24)10-12-19/h5-12,16-17H,4,13-15H2,1-3H3
InChIKeyRLOZEJPYMRDVNO-UHFFFAOYSA-N
XLogP3.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
methyl 3-[2-[1-[4-[(4-bromophenyl)carbamoyl]-3-methylpiperazin-1-yl]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725675
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 59701129
3-(4-bromophenyl)-2-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 3959515
7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 42714925
N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714872
6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42714861
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
N-(4-bromophenyl)-4-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714297
[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
CID 6941009

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one (CID 42714519) is 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one is CCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)C(C)C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one?
The InChIKey is RLOZEJPYMRDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-4-27-22(25-21-8-6-5-7-20(21)23(27)29)17(3)26-13-14-28(16(2)15-26)32(30,31)19-11-9-18(24)10-12-19/h5-12,16-17H,4,13-15H2,1-3H3.
What are the key properties of 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one?
2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one has a molecular weight of 519.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one is sourced from PubChem (CID 42714519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).