[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone

C18H18N2O5S — CID 1247497

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-7-16-17(12-14)25-13-24-16)19-8-10-20(11-9-19)26(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyCVMDLWOYWKMQIS-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.56
Rot. Bonds3

About [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 1247497) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID1247497
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H18N2O5S/c21-18(14-6-7-16-17(12-14)25-13-24-16)19-8-10-20(11-9-19)26(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyCVMDLWOYWKMQIS-UHFFFAOYSA-N
XLogP1.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2813904
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CID 661117
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CID 709823
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CID 742896
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CID 4320874
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CID 122189301
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CID 3243047
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CID 10005080
CID 10005080

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 1247497) is [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is CVMDLWOYWKMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(14-6-7-16-17(12-14)25-13-24-16)19-8-10-20(11-9-19)26(22,23)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 374.42 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 1247497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).