2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H25N3O6S — CID 100520903

IUPAC2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O6S/c1-2-31(26,27)24(18-7-8-19-20(13-18)30-15-29-19)14-21(25)22-16-3-5-17(6-4-16)23-9-11-28-12-10-23/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,25)
InChIKeyYYQBEKQKDIACKI-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.05
Rot. Bonds7

About 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 100520903) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID100520903
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O6S/c1-2-31(26,27)24(18-7-8-19-20(13-18)30-15-29-19)14-21(25)22-16-3-5-17(6-4-16)23-9-11-28-12-10-23/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,25)
InChIKeyYYQBEKQKDIACKI-UHFFFAOYSA-N
XLogP2.05
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 21368234
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100530580
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 21366898
2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 21366786
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55455008
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100517491
dimethyl 5-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 21368262
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 100520903) is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is CCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is YYQBEKQKDIACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-2-31(26,27)24(18-7-8-19-20(13-18)30-15-29-19)14-21(25)22-16-3-5-17(6-4-16)23-9-11-28-12-10-23/h3-8,13H,2,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 100520903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).