2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one

C23H26N4O3S — CID 59993243

IUPAC2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESC=Cc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-4-18-9-11-19(12-10-18)31(29,30)27-15-13-26(14-16-27)17(2)22-24-21-8-6-5-7-20(21)23(28)25(22)3/h4-12,17H,1,13-16H2,2-3H3
InChIKeyQYUMVQCDSYYTDH-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.64
Rot. Bonds5

About 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one

2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one (PubChem CID 59993243) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
PubChem CID59993243
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESC=Cc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3C)CC2)cc1
InChIInChI=1S/C23H26N4O3S/c1-4-18-9-11-19(12-10-18)31(29,30)27-15-13-26(14-16-27)17(2)22-24-21-8-6-5-7-20(21)23(28)25(22)3/h4-12,17H,1,13-16H2,2-3H3
InChIKeyQYUMVQCDSYYTDH-UHFFFAOYSA-N
XLogP2.64
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993367
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
CID 59993412
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993443
5-chloro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993378
2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 42722371
3-(2-methoxyphenyl)-2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 42722370
2-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 42714371
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
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993534
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one (CID 59993243) is 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one is C=Cc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4c(=O)n3C)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The InChIKey is QYUMVQCDSYYTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-18-9-11-19(12-10-18)31(29,30)27-15-13-26(14-16-27)17(2)22-24-21-8-6-5-7-20(21)23(28)25(22)3/h4-12,17H,1,13-16H2,2-3H3.
What are the key properties of 2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one has a molecular weight of 438.55 g/mol, XLogP of 2.64, 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-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 59993243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).