2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

C21H25N3O6S — CID 100520127

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O6S/c1-31(26,27)24(18-6-7-19-20(14-18)30-13-12-29-19)15-21(25)22-16-2-4-17(5-3-16)23-8-10-28-11-9-23/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyCYEHZAHKAFTHCW-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.70
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 100520127) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID100520127
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25N3O6S/c1-31(26,27)24(18-6-7-19-20(14-18)30-13-12-29-19)15-21(25)22-16-2-4-17(5-3-16)23-8-10-28-11-9-23/h2-7,14H,8-13,15H2,1H3,(H,22,25)
InChIKeyCYEHZAHKAFTHCW-UHFFFAOYSA-N
XLogP1.70
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.70
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-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 113156582
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100523212
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519657
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1075752

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 100520127) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is CYEHZAHKAFTHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-31(26,27)24(18-6-7-19-20(14-18)30-13-12-29-19)15-21(25)22-16-2-4-17(5-3-16)23-8-10-28-11-9-23/h2-7,14H,8-13,15H2,1H3,(H,22,25).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 100520127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).