[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone

C22H21F2N3O4S — CID 43037207

IUPAC[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
SMILESCOc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2c1
InChIInChI=1S/C22H21F2N3O4S/c1-14-17(13-15-12-16(31-2)6-7-20(15)25-14)22(28)26-8-10-27(11-9-26)32(29,30)21-18(23)4-3-5-19(21)24/h3-7,12-13H,8-11H2,1-2H3
InChIKeyKETWNWSDNCVXSG-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.98
Rot. Bonds4

About [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone (PubChem CID 43037207) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
PubChem CID43037207
Molecular FormulaC22H21F2N3O4S
Molecular Weight461.49 g/mol
Exact Mass461.12
IUPAC Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
SMILESCOc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2c1
InChIInChI=1S/C22H21F2N3O4S/c1-14-17(13-15-12-16(31-2)6-7-20(15)25-14)22(28)26-8-10-27(11-9-26)32(29,30)21-18(23)4-3-5-19(21)24/h3-7,12-13H,8-11H2,1-2H3
InChIKeyKETWNWSDNCVXSG-UHFFFAOYSA-N
XLogP2.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
4-(6-methoxy-2-methylquinoline-3-carbonyl)piperazin-2-one
CID 35787500
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 55724482
N-[1-(6-methoxy-2-methylquinoline-3-carbonyl)piperidin-4-yl]benzamide
CID 34424258
(6-fluoro-2-methylquinolin-3-yl)-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
CID 46978929
(2-hydroxy-4-methoxyphenyl)-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27796766
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 36939720
[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 39634194
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone (CID 43037207) is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone.
What is the SMILES notation for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The canonical SMILES for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone is COc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc2c1.
What is the InChIKey of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The InChIKey is KETWNWSDNCVXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c1-14-17(13-15-12-16(31-2)6-7-20(15)25-14)22(28)26-8-10-27(11-9-26)32(29,30)21-18(23)4-3-5-19(21)24/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone has a molecular weight of 461.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone is sourced from PubChem (CID 43037207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).