[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C26H25ClFN3O3S — CID 100770479

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H25ClFN3O3S/c27-21-8-10-22(11-9-21)35(33,34)31-13-3-4-19-18-20(7-12-24(19)31)26(32)30-16-14-29(15-17-30)25-6-2-1-5-23(25)28/h1-2,5-12,18H,3-4,13-17H2
InChIKeyCFDWPLAMJWNBDG-UHFFFAOYSA-N
MW514.02 g/mol
LogP4.58
Rot. Bonds4

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 100770479) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID100770479
Molecular FormulaC26H25ClFN3O3S
Molecular Weight514.02 g/mol
Exact Mass513.13
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H25ClFN3O3S/c27-21-8-10-22(11-9-21)35(33,34)31-13-3-4-19-18-20(7-12-24(19)31)26(32)30-16-14-29(15-17-30)25-6-2-1-5-23(25)28/h1-2,5-12,18H,3-4,13-17H2
InChIKeyCFDWPLAMJWNBDG-UHFFFAOYSA-N
XLogP4.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26590719
[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766393
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 39959602
N-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 100770361
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
N-[2-chloro-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46770608
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]methanone
CID 43982021
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 100770479) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is CFDWPLAMJWNBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c27-21-8-10-22(11-9-21)35(33,34)31-13-3-4-19-18-20(7-12-24(19)31)26(32)30-16-14-29(15-17-30)25-6-2-1-5-23(25)28/h1-2,5-12,18H,3-4,13-17H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 514.02 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100770479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).