N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H23N3O5S — CID 1094294

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O5S/c1-29(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyZBRAEFPVMWBZNE-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.79
Rot. Bonds4

About N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1094294) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1094294
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O5S/c1-29(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyZBRAEFPVMWBZNE-UHFFFAOYSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1094294) is N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZBRAEFPVMWBZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-29(25,26)23-10-8-22(9-11-23)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1094294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).