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

C29H27ClFN3O3S — CID 59634791

IUPAC[4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Cl)c(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27ClFN3O3S/c1-20-16-23(29(35)34-14-12-33(13-15-34)18-21-7-10-25(30)26(31)17-21)8-9-24(20)19-38(36,37)27-6-2-4-22-5-3-11-32-28(22)27/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyYANSIOGPJVVOMW-UHFFFAOYSA-N
MW552.07 g/mol
LogP5.27
Rot. Bonds6

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

[4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 59634791) has the molecular formula C29H27ClFN3O3S and a molecular weight of 552.07 g/mol. Its IUPAC name is [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID59634791
Molecular FormulaC29H27ClFN3O3S
Molecular Weight552.07 g/mol
Exact Mass551.14
IUPAC Name[4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Cl)c(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27ClFN3O3S/c1-20-16-23(29(35)34-14-12-33(13-15-34)18-21-7-10-25(30)26(31)17-21)8-9-24(20)19-38(36,37)27-6-2-4-22-5-3-11-32-28(22)27/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyYANSIOGPJVVOMW-UHFFFAOYSA-N
XLogP5.27
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 59634791) is [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is Cc1cc(C(=O)N2CCN(Cc3ccc(Cl)c(F)c3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is YANSIOGPJVVOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3S/c1-20-16-23(29(35)34-14-12-33(13-15-34)18-21-7-10-25(30)26(31)17-21)8-9-24(20)19-38(36,37)27-6-2-4-22-5-3-11-32-28(22)27/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 552.07 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-fluorophenyl)methyl]piperazin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 59634791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).