2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one

C21H23BrN4O3S — CID 59993412

IUPAC2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
SMILESCC(c1nc2ccc(Br)cc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN4O3S/c1-15(20-23-19-9-8-16(22)14-18(19)21(27)24(20)2)25-10-12-26(13-11-25)30(28,29)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKNQQHDCGJJRTIV-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.76
Rot. Bonds4

About 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one

2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one (PubChem CID 59993412) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
PubChem CID59993412
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
SMILESCC(c1nc2ccc(Br)cc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23BrN4O3S/c1-15(20-23-19-9-8-16(22)14-18(19)21(27)24(20)2)25-10-12-26(13-11-25)30(28,29)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyKNQQHDCGJJRTIV-UHFFFAOYSA-N
XLogP2.76
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993243
2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993367
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
5-chloro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993378
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 59701129
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 98046943
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 98046692
6-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993194
3-methyl-4-oxo-2-(1-piperazin-1-ylethyl)quinazoline-6-carbonitrile
CID 142977081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one (CID 59993412) is 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one is CC(c1nc2ccc(Br)cc2c(=O)n1C)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one?
The InChIKey is KNQQHDCGJJRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-15(20-23-19-9-8-16(22)14-18(19)21(27)24(20)2)25-10-12-26(13-11-25)30(28,29)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one?
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one has a molecular weight of 491.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one is sourced from PubChem (CID 59993412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).