N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

C19H20BrFN2O5S — CID 55889316

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H20BrFN2O5S/c1-12(15-9-17-18(10-16(15)20)28-8-7-27-17)22-19(24)11-23(2)29(25,26)14-5-3-13(21)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24)
InChIKeySWHIUNZMNCEZPS-UHFFFAOYSA-N
MW487.35 g/mol
LogP2.86
Rot. Bonds6

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 55889316) has the molecular formula C19H20BrFN2O5S and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
PubChem CID55889316
Molecular FormulaC19H20BrFN2O5S
Molecular Weight487.35 g/mol
Exact Mass486.03
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCC(NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H20BrFN2O5S/c1-12(15-9-17-18(10-16(15)20)28-8-7-27-17)22-19(24)11-23(2)29(25,26)14-5-3-13(21)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24)
InChIKeySWHIUNZMNCEZPS-UHFFFAOYSA-N
XLogP2.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 9410067
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43891555
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 125053043
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-pentan-3-ylacetamide
CID 17434301
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30245032
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544990
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55963206

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (CID 55889316) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is CC(NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is SWHIUNZMNCEZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O5S/c1-12(15-9-17-18(10-16(15)20)28-8-7-27-17)22-19(24)11-23(2)29(25,26)14-5-3-13(21)4-6-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,24).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 487.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 55889316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).