2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C25H25ClN2O6S — CID 100576038

IUPAC2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-2-32-22-8-4-3-7-21(22)28(35(30,31)20-13-11-18(26)12-14-20)16-25(29)27-15-19-17-33-23-9-5-6-10-24(23)34-19/h3-14,19H,2,15-17H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyQZAFUHHDIAWSTK-LJQANCHMSA-N
MW517.00 g/mol
LogP3.89
Rot. Bonds9

About 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 100576038) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID100576038
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-2-32-22-8-4-3-7-21(22)28(35(30,31)20-13-11-18(26)12-14-20)16-25(29)27-15-19-17-33-23-9-5-6-10-24(23)34-19/h3-14,19H,2,15-17H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyQZAFUHHDIAWSTK-LJQANCHMSA-N
XLogP3.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076252
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2947381
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250623
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133250417
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 100576038) is 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CCOc1ccccc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is QZAFUHHDIAWSTK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-2-32-22-8-4-3-7-21(22)28(35(30,31)20-13-11-18(26)12-14-20)16-25(29)27-15-19-17-33-23-9-5-6-10-24(23)34-19/h3-14,19H,2,15-17H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 517.00 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 100576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).