[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H27F2N3O4S — CID 59634995

IUPAC[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F2N3O4S/c1-38-26-16-21(29(35)34-14-12-33(13-15-34)18-22-9-10-24(30)17-25(22)31)7-8-23(26)19-39(36,37)27-6-2-4-20-5-3-11-32-28(20)27/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyGLVXJQVILSZZNO-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.45
Rot. Bonds7

About [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634995) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634995
Molecular FormulaC29H27F2N3O4S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F2N3O4S/c1-38-26-16-21(29(35)34-14-12-33(13-15-34)18-22-9-10-24(30)17-25(22)31)7-8-23(26)19-39(36,37)27-6-2-4-20-5-3-11-32-28(20)27/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyGLVXJQVILSZZNO-UHFFFAOYSA-N
XLogP4.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethoxy-benzamide
CID 60196595
N-methyl-N-(2-methylsulfonylethyl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273334
(1,1-Dioxo-1,4-thiazinan-4-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273816
(4-Methylsulfonylpiperidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273562
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273763
N-(4-methoxyphenyl)-N-quinolin-8-ylsulfonylbenzamide
CID 993440
N-benzyl-5-methoxy-2-(quinolin-8-ylsulfonylamino)benzamide
CID 172449166
N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-propoxyphenyl]quinoline-8-sulfonamide
CID 172466313
3-Benzoyl-4-(4-fluorobenzenesulfonyl)-6-methoxyquinoline
CID 2140998
6-Fluoro-4-(4-methoxybenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500849
N-[4-[4-(2-fluoro-3-methoxybenzoyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 49854705
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634995) is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is GLVXJQVILSZZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-38-26-16-21(29(35)34-14-12-33(13-15-34)18-22-9-10-24(30)17-25(22)31)7-8-23(26)19-39(36,37)27-6-2-4-20-5-3-11-32-28(20)27/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 551.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).