2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide

C19H21BrN2O5S — CID 55684847

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-21(11-15-13-26-17-5-3-4-6-18(17)27-15)19(23)12-22(2)28(24,25)16-9-7-14(20)8-10-16/h3-10,15H,11-13H2,1-2H3
InChIKeyDXXDADNYHHKUNK-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.37
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide (PubChem CID 55684847) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
PubChem CID55684847
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O5S/c1-21(11-15-13-26-17-5-3-4-6-18(17)27-15)19(23)12-22(2)28(24,25)16-9-7-14(20)8-10-16/h3-10,15H,11-13H2,1-2H3
InChIKeyDXXDADNYHHKUNK-UHFFFAOYSA-N
XLogP2.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 93060692
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 94027726
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168331
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168332
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 87253101
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide (CID 55684847) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide is CN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
The InChIKey is DXXDADNYHHKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-21(11-15-13-26-17-5-3-4-6-18(17)27-15)19(23)12-22(2)28(24,25)16-9-7-14(20)8-10-16/h3-10,15H,11-13H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide has a molecular weight of 469.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 55684847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).