2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

C22H19ClN2O6S — CID 1142878

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O6S/c1-29-19-10-8-16(12-18(19)23)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-15-7-9-20-21(11-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyOTFLRJDIWIAZFI-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.91
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 1142878) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID1142878
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H19ClN2O6S/c1-29-19-10-8-16(12-18(19)23)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-15-7-9-20-21(11-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyOTFLRJDIWIAZFI-UHFFFAOYSA-N
XLogP3.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-phenoxyphenyl)acetamide
CID 30170290
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-ethoxyphenyl)acetamide
CID 1336528
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 1320251
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3635037
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1076718
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126121226
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-tert-butylacetamide
CID 3111589
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-phenylphenyl)acetamide
CID 126123999
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000004
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-phenylacetamide
CID 998314
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 43893136

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide (CID 1142878) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is OTFLRJDIWIAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-29-19-10-8-16(12-18(19)23)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-15-7-9-20-21(11-15)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 474.92 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 1142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).