[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C30H30FN3O4S — CID 59634847

IUPAC[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C30H30FN3O4S/c1-21-17-23(8-9-25(21)20-39(36,37)28-7-3-5-22-6-4-12-32-29(22)28)30(35)34-15-13-33(14-16-34)19-24-10-11-26(38-2)18-27(24)31/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyNFLSSPVNHWPKET-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.62
Rot. Bonds7

About [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634847) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634847
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(F)c1
InChIInChI=1S/C30H30FN3O4S/c1-21-17-23(8-9-25(21)20-39(36,37)28-7-3-5-22-6-4-12-32-29(22)28)30(35)34-15-13-33(14-16-34)19-24-10-11-26(38-2)18-27(24)31/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyNFLSSPVNHWPKET-UHFFFAOYSA-N
XLogP4.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 164619540
3-(3,4-Dimethylbenzoyl)-6-fluoro-4-(4-methoxybenzenesulfonyl)quinoline
CID 16010989
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
CID 164621679
3-(3,4-Dimethylbenzoyl)-4-(4-ethoxybenzenesulfonyl)-6-fluoroquinoline
CID 6624762
N-(4-methoxyphenyl)-N-quinolin-8-ylsulfonylbenzamide
CID 993440
6-Fluoro-4-(4-methoxybenzenesulfonyl)-3-(4-methylpiperidine-1-carbonyl)quinoline
CID 45500849
N,N-diethyl-6-fluoro-4-((3-methoxyphenyl)sulfonyl)quinoline-3-carboxamide
CID 45500998
4-(4-Ethoxybenzenesulfonyl)-6-fluoro-3-(piperidine-1-carbonyl)quinoline
CID 50757644
6-(1-Acetylpiperidin-4-yl)sulfonyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11318253
Quinolin-8-yl-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235100
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634847) is [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1ccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)c(C)c3)CC2)c(F)c1.
What is the InChIKey of [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is NFLSSPVNHWPKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-21-17-23(8-9-25(21)20-39(36,37)28-7-3-5-22-6-4-12-32-29(22)28)30(35)34-15-13-33(14-16-34)19-24-10-11-26(38-2)18-27(24)31/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 547.65 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).