[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C19H22N2O3S2 — CID 2225531

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c22-19(18-14-15-6-4-5-9-17(15)25-18)20-10-12-21(13-11-20)26(23,24)16-7-2-1-3-8-16/h1-3,7-8,14H,4-6,9-13H2
InChIKeyOXJRKNSRXGPUGQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.77
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2225531) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2225531
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O3S2/c22-19(18-14-15-6-4-5-9-17(15)25-18)20-10-12-21(13-11-20)26(23,24)16-7-2-1-3-8-16/h1-3,7-8,14H,4-6,9-13H2
InChIKeyOXJRKNSRXGPUGQ-UHFFFAOYSA-N
XLogP2.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.77
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]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2225531) is [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is OXJRKNSRXGPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c22-19(18-14-15-6-4-5-9-17(15)25-18)20-10-12-21(13-11-20)26(23,24)16-7-2-1-3-8-16/h1-3,7-8,14H,4-6,9-13H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 390.53 g/mol, XLogP of 2.77, 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]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2225531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).