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

C27H25FN4O3S — CID 59634768

IUPAC[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C27H25FN4O3S/c28-24-17-21(27(33)32-15-13-31(14-16-32)18-23-7-1-2-11-29-23)9-10-22(24)19-36(34,35)25-8-3-5-20-6-4-12-30-26(20)25/h1-12,17H,13-16,18-19H2
InChIKeyYPILWVICZBHHCL-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.70
Rot. Bonds6

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

[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 59634768) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID59634768
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C27H25FN4O3S/c28-24-17-21(27(33)32-15-13-31(14-16-32)18-23-7-1-2-11-29-23)9-10-22(24)19-36(34,35)25-8-3-5-20-6-4-12-30-26(20)25/h1-12,17H,13-16,18-19H2
InChIKeyYPILWVICZBHHCL-UHFFFAOYSA-N
XLogP3.70
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 59634768) is [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is YPILWVICZBHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c28-24-17-21(27(33)32-15-13-31(14-16-32)18-23-7-1-2-11-29-23)9-10-22(24)19-36(34,35)25-8-3-5-20-6-4-12-30-26(20)25/h1-12,17H,13-16,18-19H2.
What are the key properties of [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59634768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).