4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide

C26H27N3O5S — CID 5308996

IUPAC4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H27N3O5S/c1-3-28(4-2)35(31,32)20-12-10-19(11-13-20)27-25-21-7-5-6-8-22(21)26(30)29(25)16-18-9-14-23-24(15-18)34-17-33-23/h5-15,25,27H,3-4,16-17H2,1-2H3
InChIKeyBENIXRADJDAYSX-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.21
Rot. Bonds8

About 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 5308996) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID5308996
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H27N3O5S/c1-3-28(4-2)35(31,32)20-12-10-19(11-13-20)27-25-21-7-5-6-8-22(21)26(30)29(25)16-18-9-14-23-24(15-18)34-17-33-23/h5-15,25,27H,3-4,16-17H2,1-2H3
InChIKeyBENIXRADJDAYSX-UHFFFAOYSA-N
XLogP4.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 2597179
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CID 2928869
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CID 3237020
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CID 4854383
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide (CID 5308996) is 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is BENIXRADJDAYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-28(4-2)35(31,32)20-12-10-19(11-13-20)27-25-21-7-5-6-8-22(21)26(30)29(25)16-18-9-14-23-24(15-18)34-17-33-23/h5-15,25,27H,3-4,16-17H2,1-2H3.
What are the key properties of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 5308996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).