2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one

C22H25ClN4O3S — CID 59993147

IUPAC2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
SMILESCC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H25ClN4O3S/c1-16(21-24-20-9-8-18(23)14-19(20)22(28)25(21)2)26-10-12-27(13-11-26)31(29,30)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyCDYFAPCWSWCDNO-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.80
Rot. Bonds5

About 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one

2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one (PubChem CID 59993147) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
PubChem CID59993147
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
SMILESCC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H25ClN4O3S/c1-16(21-24-20-9-8-18(23)14-19(20)22(28)25(21)2)26-10-12-27(13-11-26)31(29,30)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyCDYFAPCWSWCDNO-UHFFFAOYSA-N
XLogP2.80
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993194
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-6-bromo-3-methylquinazolin-4-one
CID 59993412
2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993367
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59993528
1-benzylsulfonyl-4-[(1S)-1-(2-chlorophenyl)ethyl]piperazine
CID 9443316
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
CID 59701129
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
CID 60501515
N-(2,4-dichlorophenyl)-4-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]piperazine-1-carboxamide
CID 42714391
7-chloro-3-methyl-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42715106
N,N'-diamino-2-[1-[4-(4-chlorophenyl)sulfanylpiperazin-1-yl]ethyl]-3-methyl-4-oxoquinazoline-6-carboximidamide
CID 142977216
7-chloro-3-methyl-2-[1-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993246
2-[1-[4-(4-ethenylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993243

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one (CID 59993147) is 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one is CC(c1nc2ccc(Cl)cc2c(=O)n1C)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one?
The InChIKey is CDYFAPCWSWCDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-16(21-24-20-9-8-18(23)14-19(20)22(28)25(21)2)26-10-12-27(13-11-26)31(29,30)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one?
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one has a molecular weight of 460.99 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one is sourced from PubChem (CID 59993147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).