[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

C21H21N3O4S — CID 4808715

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-17-7-9-18(10-8-17)29(26,27)24-14-12-23(13-15-24)21(25)20-11-6-16-4-2-3-5-19(16)22-20/h2-11H,12-15H2,1H3
InChIKeyISJWMYORUFKHPR-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.39
Rot. Bonds4

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 4808715) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID4808715
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C21H21N3O4S/c1-28-17-7-9-18(10-8-17)29(26,27)24-14-12-23(13-15-24)21(25)20-11-6-16-4-2-3-5-19(16)22-20/h2-11H,12-15H2,1H3
InChIKeyISJWMYORUFKHPR-UHFFFAOYSA-N
XLogP2.39
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (CID 4808715) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is ISJWMYORUFKHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-17-7-9-18(10-8-17)29(26,27)24-14-12-23(13-15-24)21(25)20-11-6-16-4-2-3-5-19(16)22-20/h2-11H,12-15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 411.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 4808715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).