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

C28H26ClN3O4S — CID 59634921

IUPAC[3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(Cl)c2)CC1
InChIInChI=1S/C28H26ClN3O4S/c1-36-25-9-3-2-8-24(25)31-14-16-32(17-15-31)28(33)21-11-12-22(23(29)18-21)19-37(34,35)26-10-4-6-20-7-5-13-30-27(20)26/h2-13,18H,14-17,19H2,1H3
InChIKeyGNCXGLURUWPPCJ-UHFFFAOYSA-N
MW536.05 g/mol
LogP4.83
Rot. Bonds6

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

[3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 59634921) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID59634921
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name[3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(Cl)c2)CC1
InChIInChI=1S/C28H26ClN3O4S/c1-36-25-9-3-2-8-24(25)31-14-16-32(17-15-31)28(33)21-11-12-22(23(29)18-21)19-37(34,35)26-10-4-6-20-7-5-13-30-27(20)26/h2-13,18H,14-17,19H2,1H3
InChIKeyGNCXGLURUWPPCJ-UHFFFAOYSA-N
XLogP4.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 59634921) is [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(Cl)c2)CC1.
What is the InChIKey of [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is GNCXGLURUWPPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-36-25-9-3-2-8-24(25)31-14-16-32(17-15-31)28(33)21-11-12-22(23(29)18-21)19-37(34,35)26-10-4-6-20-7-5-13-30-27(20)26/h2-13,18H,14-17,19H2,1H3.
What are the key properties of [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 536.05 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59634921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).