3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide

C23H22N2O5S — CID 100577379

IUPAC3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
SMILESCc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H22N2O5S/c1-16-19(10-7-11-20(16)25-31(27,28)18-8-3-2-4-9-18)23(26)24-14-17-15-29-21-12-5-6-13-22(21)30-17/h2-13,17,25H,14-15H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyJJEJWDUDLJVNES-QGZVFWFLSA-N
MW438.51 g/mol
LogP3.37
Rot. Bonds6

About 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide

3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide (PubChem CID 100577379) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
PubChem CID100577379
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
SMILESCc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H22N2O5S/c1-16-19(10-7-11-20(16)25-31(27,28)18-8-3-2-4-9-18)23(26)24-14-17-15-29-21-12-5-6-13-22(21)30-17/h2-13,17,25H,14-15H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyJJEJWDUDLJVNES-QGZVFWFLSA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100577503
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125076660
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
3-(benzenesulfonamido)-2-methyl-N-(2-phenylpropyl)benzamide
CID 133163880
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 4210141
4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 26006052
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide (CID 100577379) is 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide is Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide?
The InChIKey is JJEJWDUDLJVNES-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-19(10-7-11-20(16)25-31(27,28)18-8-3-2-4-9-18)23(26)24-14-17-15-29-21-12-5-6-13-22(21)30-17/h2-13,17,25H,14-15H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide?
3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide has a molecular weight of 438.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 100577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).