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

C23H27ClN4O3S — CID 59701129

IUPAC6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2C)cc1
InChIInChI=1S/C23H27ClN4O3S/c1-15-5-8-19(9-6-15)32(30,31)28-12-11-27(14-16(28)2)17(3)22-25-21-10-7-18(24)13-20(21)23(29)26(22)4/h5-10,13,16-17H,11-12,14H2,1-4H3
InChIKeyXKIQLSSDKFLEBY-UHFFFAOYSA-N
MW475.01 g/mol
LogP3.35
Rot. Bonds4

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

6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 59701129) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
PubChem CID59701129
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2C)cc1
InChIInChI=1S/C23H27ClN4O3S/c1-15-5-8-19(9-6-15)32(30,31)28-12-11-27(14-16(28)2)17(3)22-25-21-10-7-18(24)13-20(21)23(29)26(22)4/h5-10,13,16-17H,11-12,14H2,1-4H3
InChIKeyXKIQLSSDKFLEBY-UHFFFAOYSA-N
XLogP3.35
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[1-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-methylquinazolin-4-one
CID 42714925
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59993528
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137
2-[1-(4-benzylsulfonylpiperazin-1-yl)ethyl]-6-chloro-3-methylquinazolin-4-one
CID 59993147
2-[1-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42714519
2-[1-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3-methylquinazolin-4-one
CID 59993367
N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-N-propylbenzenesulfonamide
CID 42713962
2-[1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714673
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one (CID 59701129) is 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one is Cc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccc(Cl)cc4c(=O)n3C)CC2C)cc1.
What is the InChIKey of 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is XKIQLSSDKFLEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-15-5-8-19(9-6-15)32(30,31)28-12-11-27(14-16(28)2)17(3)22-25-21-10-7-18(24)13-20(21)23(29)26(22)4/h5-10,13,16-17H,11-12,14H2,1-4H3.
What are the key properties of 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one?
6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 475.01 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-[1-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 59701129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).