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

C27H25FN4O4S — CID 157166310

IUPAC[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-23-7-4-12-30-26(23)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3
InChIKeyAMYJXRARAKVPPE-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.71
Rot. Bonds6

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

[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 157166310) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID157166310
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cccnc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-23-7-4-12-30-26(23)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3
InChIKeyAMYJXRARAKVPPE-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[3-[(3-methoxy-2-pyridinyl)amino]azetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
CID 57383052
[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
[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634895
[4-[(3-Fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634897
[3-Methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 59634898

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 157166310) is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is COc1cccnc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is AMYJXRARAKVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-36-23-7-4-12-30-26(23)31-13-15-32(16-14-31)27(33)20-9-10-21(22(28)17-20)18-37(34,35)24-8-2-5-19-6-3-11-29-25(19)24/h2-12,17H,13-16,18H2,1H3.
What are the key properties of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 520.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).