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

C28H24ClF2N3O3S — CID 59634795

IUPAC[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H24ClF2N3O3S/c29-23-9-8-21(25(31)16-23)17-33-11-13-34(14-12-33)28(35)20-6-7-22(24(30)15-20)18-38(36,37)26-5-1-3-19-4-2-10-32-27(19)26/h1-10,15-16H,11-14,17-18H2
InChIKeyLABLQDYGKMLVOC-UHFFFAOYSA-N
MW556.03 g/mol
LogP5.10
Rot. Bonds6

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

[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634795) has the molecular formula C28H24ClF2N3O3S and a molecular weight of 556.03 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634795
Molecular FormulaC28H24ClF2N3O3S
Molecular Weight556.03 g/mol
Exact Mass555.12
IUPAC Name[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H24ClF2N3O3S/c29-23-9-8-21(25(31)16-23)17-33-11-13-34(14-12-33)28(35)20-6-7-22(24(30)15-20)18-38(36,37)26-5-1-3-19-4-2-10-32-27(19)26/h1-10,15-16H,11-14,17-18H2
InChIKeyLABLQDYGKMLVOC-UHFFFAOYSA-N
XLogP5.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634795) is [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is LABLQDYGKMLVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O3S/c29-23-9-8-21(25(31)16-23)17-33-11-13-34(14-12-33)28(35)20-6-7-22(24(30)15-20)18-38(36,37)26-5-1-3-19-4-2-10-32-27(19)26/h1-10,15-16H,11-14,17-18H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 556.03 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).