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

C27H25FN4O4S — CID 157339023

IUPAC[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cnccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-24-17-29-11-9-23(24)31-12-14-32(15-13-31)27(33)20-7-8-21(22(28)16-20)18-37(34,35)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17H,12-15,18H2,1H3
InChIKeyLDJGGRSSHSXQTA-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.71
Rot. Bonds6

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

[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone (PubChem CID 157339023) 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-4-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
PubChem CID157339023
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1cnccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C27H25FN4O4S/c1-36-24-17-29-11-9-23(24)31-12-14-32(15-13-31)27(33)20-7-8-21(22(28)16-20)18-37(34,35)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17H,12-15,18H2,1H3
InChIKeyLDJGGRSSHSXQTA-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-4-pyridinyl)piperazin-1-yl]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
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59635033
N-[4-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505232
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
N-[4-[4-(6-cyclopentyl-2-methoxy-3-pyridinyl)piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 129043044
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone (CID 157339023) is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone is COc1cnccc1N1CCN(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-4-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is LDJGGRSSHSXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-36-24-17-29-11-9-23(24)31-12-14-32(15-13-31)27(33)20-7-8-21(22(28)16-20)18-37(34,35)25-6-2-4-19-5-3-10-30-26(19)25/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone?
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-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-4-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 157339023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).