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

C29H27ClFN3O4S — CID 59635291

IUPAC[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27ClFN3O4S/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
InChIKeyVORNQFDXQDIWEN-UHFFFAOYSA-N
MW568.07 g/mol
LogP4.97
Rot. Bonds7

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

[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59635291) has the molecular formula C29H27ClFN3O4S and a molecular weight of 568.07 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59635291
Molecular FormulaC29H27ClFN3O4S
Molecular Weight568.07 g/mol
Exact Mass567.14
IUPAC Name[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27ClFN3O4S/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
InChIKeyVORNQFDXQDIWEN-UHFFFAOYSA-N
XLogP4.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3,5-Difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634789
[4-[(3-Fluoro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634792
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634811
[2-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
[4-[(5-Fluoro-3-pyridinyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634845
[4-[(2-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634847
N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59634888
[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634895
[4-[(3-Chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634896
[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634897

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59635291) is [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is VORNQFDXQDIWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O4S/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-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 568.07 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59635291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).