[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone

C17H18N2O3S — CID 777481

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H18N2O3S/c20-17(15-7-3-1-4-8-15)18-11-13-19(14-12-18)23(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyJHNBMXVLJXBHCM-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.83
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone

[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 777481) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone
PubChem CID777481
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H18N2O3S/c20-17(15-7-3-1-4-8-15)18-11-13-19(14-12-18)23(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyJHNBMXVLJXBHCM-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone (CID 777481) is [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is JHNBMXVLJXBHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(15-7-3-1-4-8-15)18-11-13-19(14-12-18)23(21,22)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone?
[4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 330.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 777481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).