2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C20H23BrN2O5S — CID 133165111

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCc1cc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C20H23BrN2O5S/c1-13-10-16(5-6-17(13)21)23(29(3,25)26)12-20(24)22-14(2)15-4-7-18-19(11-15)28-9-8-27-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyNUWPCFVXJMANOO-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.17
Rot. Bonds6

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 133165111) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID133165111
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCc1cc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C20H23BrN2O5S/c1-13-10-16(5-6-17(13)21)23(29(3,25)26)12-20(24)22-14(2)15-4-7-18-19(11-15)28-9-8-27-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24)
InChIKeyNUWPCFVXJMANOO-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30245380
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43898693
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 133230384
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 133165111) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is Cc1cc(N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is NUWPCFVXJMANOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-13-10-16(5-6-17(13)21)23(29(3,25)26)12-20(24)22-14(2)15-4-7-18-19(11-15)28-9-8-27-18/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 483.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 133165111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).