[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone

C20H19N3O3S — CID 2120759

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H19N3O3S/c24-20(19-11-10-16-6-4-5-9-18(16)21-19)22-12-14-23(15-13-22)27(25,26)17-7-2-1-3-8-17/h1-11H,12-15H2
InChIKeyVBQRCEOGMMOPIF-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.38
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone

[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 2120759) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID2120759
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone
SMILESO=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H19N3O3S/c24-20(19-11-10-16-6-4-5-9-18(16)21-19)22-12-14-23(15-13-22)27(25,26)17-7-2-1-3-8-17/h1-11H,12-15H2
InChIKeyVBQRCEOGMMOPIF-UHFFFAOYSA-N
XLogP2.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone (CID 2120759) is [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone is O=C(c1ccc2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is VBQRCEOGMMOPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20(19-11-10-16-6-4-5-9-18(16)21-19)22-12-14-23(15-13-22)27(25,26)17-7-2-1-3-8-17/h1-11H,12-15H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone?
[4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 381.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 2120759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).