[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H28FN3O4S — CID 149242846

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F
InChIInChI=1S/C29H28FN3O4S/c1-37-26-12-9-22(18-25(26)30)19-32-14-16-33(17-15-32)29(34)24-10-7-21(8-11-24)20-38(35,36)27-6-2-4-23-5-3-13-31-28(23)27/h2-13,18H,14-17,19-20H2,1H3
InChIKeyXMNUEFYOOLYDCJ-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.31
Rot. Bonds7

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 149242846) has the molecular formula C29H28FN3O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID149242846
Molecular FormulaC29H28FN3O4S
Molecular Weight533.63 g/mol
Exact Mass533.18
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F
InChIInChI=1S/C29H28FN3O4S/c1-37-26-12-9-22(18-25(26)30)19-32-14-16-33(17-15-32)29(34)24-10-7-21(8-11-24)20-38(35,36)27-6-2-4-23-5-3-13-31-28(23)27/h2-13,18H,14-17,19-20H2,1H3
InChIKeyXMNUEFYOOLYDCJ-UHFFFAOYSA-N
XLogP4.31
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone with MolForge

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Related Compounds

[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149221792
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
N-[4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635008
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 149242846) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is XMNUEFYOOLYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4S/c1-37-26-12-9-22(18-25(26)30)19-32-14-16-33(17-15-32)29(34)24-10-7-21(8-11-24)20-38(35,36)27-6-2-4-23-5-3-13-31-28(23)27/h2-13,18H,14-17,19-20H2,1H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 533.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 149242846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).