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

C18H17N3O5S — CID 113156582

IUPACN-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O5S/c1-27(23,24)21(15-6-7-16-17(10-15)26-9-8-25-16)12-18(22)20-14-4-2-13(11-19)3-5-14/h2-7,10H,8-9,12H2,1H3,(H,20,22)
InChIKeySFBNGPBKGKEWJW-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.73
Rot. Bonds5

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

N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide (PubChem CID 113156582) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
PubChem CID113156582
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O5S/c1-27(23,24)21(15-6-7-16-17(10-15)26-9-8-25-16)12-18(22)20-14-4-2-13(11-19)3-5-14/h2-7,10H,8-9,12H2,1H3,(H,20,22)
InChIKeySFBNGPBKGKEWJW-UHFFFAOYSA-N
XLogP1.73
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
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-chlorophenyl)acetamide
CID 6488401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1075752
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100541059
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide (CID 113156582) is N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide?
The InChIKey is SFBNGPBKGKEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-27(23,24)21(15-6-7-16-17(10-15)26-9-8-25-16)12-18(22)20-14-4-2-13(11-19)3-5-14/h2-7,10H,8-9,12H2,1H3,(H,20,22).
What are the key properties of N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide?
N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide has a molecular weight of 387.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 113156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).