[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone

C21H23F2N3O3S — CID 97311670

IUPAC[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H23F2N3O3S/c1-24-10-12-25(13-11-24)21(27)20-9-6-15-4-2-3-5-19(15)26(20)30(28,29)16-7-8-17(22)18(23)14-16/h2-5,7-8,14,20H,6,9-13H2,1H3/t20-/m1/s1
InChIKeyKJWADIQAUHKUOV-HXUWFJFHSA-N
MW435.50 g/mol
LogP2.25
Rot. Bonds3

About [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97311670) has the molecular formula C21H23F2N3O3S and a molecular weight of 435.50 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97311670
Molecular FormulaC21H23F2N3O3S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H23F2N3O3S/c1-24-10-12-25(13-11-24)21(27)20-9-6-15-4-2-3-5-19(15)26(20)30(28,29)16-7-8-17(22)18(23)14-16/h2-5,7-8,14,20H,6,9-13H2,1H3/t20-/m1/s1
InChIKeyKJWADIQAUHKUOV-HXUWFJFHSA-N
XLogP2.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,4-difluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500012
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
1-(4-fluorophenyl)sulfonyl-5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 53000574
1-(benzenesulfonyl)-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 126803928
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110687296
1-(3-carbamoylphenyl)sulfonyl-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 167828439
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
CID 75526468
1-(4-chlorophenyl)sulfonyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 67505560
(5R)-1-(benzenesulfonyl)-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751777
(2S)-1-(4-chloro-2-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinoline
CID 8500097

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 97311670) is [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KJWADIQAUHKUOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F2N3O3S/c1-24-10-12-25(13-11-24)21(27)20-9-6-15-4-2-3-5-19(15)26(20)30(28,29)16-7-8-17(22)18(23)14-16/h2-5,7-8,14,20H,6,9-13H2,1H3/t20-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 435.50 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97311670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).