2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C23H20Cl2N2O5S — CID 133250313

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20Cl2N2O5S/c24-19-11-10-16(12-20(19)25)27(33(29,30)18-6-2-1-3-7-18)14-23(28)26-13-17-15-31-21-8-4-5-9-22(21)32-17/h1-12,17H,13-15H2,(H,26,28)
InChIKeyARFJFQUWTWSVAX-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.14
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 133250313) has the molecular formula C23H20Cl2N2O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID133250313
Molecular FormulaC23H20Cl2N2O5S
Molecular Weight507.40 g/mol
Exact Mass506.05
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1COc2ccccc2O1
InChIInChI=1S/C23H20Cl2N2O5S/c24-19-11-10-16(12-20(19)25)27(33(29,30)18-6-2-1-3-7-18)14-23(28)26-13-17-15-31-21-8-4-5-9-22(21)32-17/h1-12,17H,13-15H2,(H,26,28)
InChIKeyARFJFQUWTWSVAX-UHFFFAOYSA-N
XLogP4.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.14
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-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250297
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575992
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
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)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573
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-ethoxyanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076252

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 133250313) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCC1COc2ccccc2O1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is ARFJFQUWTWSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S/c24-19-11-10-16(12-20(19)25)27(33(29,30)18-6-2-1-3-7-18)14-23(28)26-13-17-15-31-21-8-4-5-9-22(21)32-17/h1-12,17H,13-15H2,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 507.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 133250313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).