3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one

C21H22ClN3O4S — CID 53113939

IUPAC3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2cnc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-14-3-5-18-17(11-14)21(26)25(13-23-18)16-7-9-24(10-8-16)30(27,28)20-12-15(22)4-6-19(20)29-2/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyKCFRTQLNFCAHPA-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.39
Rot. Bonds4

About 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one

3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one (PubChem CID 53113939) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
PubChem CID53113939
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2cnc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C21H22ClN3O4S/c1-14-3-5-18-17(11-14)21(26)25(13-23-18)16-7-9-24(10-8-16)30(27,28)20-12-15(22)4-6-19(20)29-2/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyKCFRTQLNFCAHPA-UHFFFAOYSA-N
XLogP3.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113802
6-chloro-3-(1-ethylsulfonylpiperidin-4-yl)quinazolin-4-one
CID 53113790
7-chloro-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113812
2-[(3R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892345
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(3-methoxypyrrolidin-1-yl)piperidine
CID 134161125
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
N-(2-chloro-4-methylphenyl)-4-(6-methyl-4-oxoquinazolin-3-yl)piperidine-1-carboxamide
CID 50828397
3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113784
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-7-fluoroquinazolin-4-one
CID 53113858
4-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]oxy-2-methylpyrimidine
CID 121162883

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one (CID 53113939) is 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one is COc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2cnc3ccc(C)cc3c2=O)CC1.
What is the InChIKey of 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
The InChIKey is KCFRTQLNFCAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-14-3-5-18-17(11-14)21(26)25(13-23-18)16-7-9-24(10-8-16)30(27,28)20-12-15(22)4-6-19(20)29-2/h3-6,11-13,16H,7-10H2,1-2H3.
What are the key properties of 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one?
3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one has a molecular weight of 447.94 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-6-methylquinazolin-4-one is sourced from PubChem (CID 53113939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).