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

C29H27F2N3O4S — CID 59634770

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F2N3O4S/c1-38-25-17-21(29(35)34-15-13-33(14-16-34)18-22-6-2-8-24(30)27(22)31)10-11-23(25)19-39(36,37)26-9-3-5-20-7-4-12-32-28(20)26/h2-12,17H,13-16,18-19H2,1H3
InChIKeyFWEUESZNKLBXGA-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.45
Rot. Bonds7

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

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634770) has the molecular formula C29H27F2N3O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634770
Molecular FormulaC29H27F2N3O4S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F2N3O4S/c1-38-25-17-21(29(35)34-15-13-33(14-16-34)18-22-6-2-8-24(30)27(22)31)10-11-23(25)19-39(36,37)26-9-3-5-20-7-4-12-32-28(20)26/h2-12,17H,13-16,18-19H2,1H3
InChIKeyFWEUESZNKLBXGA-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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59635033
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
CID 157339023
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292850

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634770) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is FWEUESZNKLBXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4S/c1-38-25-17-21(29(35)34-15-13-33(14-16-34)18-22-6-2-8-24(30)27(22)31)10-11-23(25)19-39(36,37)26-9-3-5-20-7-4-12-32-28(20)26/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2,3-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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).