2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C24H23ClN2O5S — CID 125073573

IUPAC2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O5S/c1-17-13-18(25)11-12-21(17)27(33(29,30)20-7-3-2-4-8-20)15-24(28)26-14-19-16-31-22-9-5-6-10-23(22)32-19/h2-13,19H,14-16H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyJCWVGLIIDVAXEQ-IBGZPJMESA-N
MW486.98 g/mol
LogP3.80
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125073573) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID125073573
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O5S/c1-17-13-18(25)11-12-21(17)27(33(29,30)20-7-3-2-4-8-20)15-24(28)26-14-19-16-31-22-9-5-6-10-23(22)32-19/h2-13,19H,14-16H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyJCWVGLIIDVAXEQ-IBGZPJMESA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250623
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250297
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576038
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574633
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250326
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250313

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125073573) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is Cc1cc(Cl)ccc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is JCWVGLIIDVAXEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-17-13-18(25)11-12-21(17)27(33(29,30)20-7-3-2-4-8-20)15-24(28)26-14-19-16-31-22-9-5-6-10-23(22)32-19/h2-13,19H,14-16H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 486.98 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125073573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).