N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide

C20H22BrNO5S — CID 55889063

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO5S/c1-12(2)28(24,25)15-6-4-14(5-7-15)20(23)22-13(3)16-10-18-19(11-17(16)21)27-9-8-26-18/h4-7,10-13H,8-9H2,1-3H3,(H,22,23)
InChIKeyVQHITMOLVCXOTL-UHFFFAOYSA-N
MW468.37 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide (PubChem CID 55889063) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
PubChem CID55889063
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO5S/c1-12(2)28(24,25)15-6-4-14(5-7-15)20(23)22-13(3)16-10-18-19(11-17(16)21)27-9-8-26-18/h4-7,10-13H,8-9H2,1-3H3,(H,22,23)
InChIKeyVQHITMOLVCXOTL-UHFFFAOYSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide with MolForge

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 55862606
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylsulfonylbenzamide
CID 46491168
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 55889316
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55861969
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide (CID 55889063) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide is CC(NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
The InChIKey is VQHITMOLVCXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-12(2)28(24,25)15-6-4-14(5-7-15)20(23)22-13(3)16-10-18-19(11-17(16)21)27-9-8-26-18/h4-7,10-13H,8-9H2,1-3H3,(H,22,23).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide has a molecular weight of 468.37 g/mol, XLogP of 3.89, 5 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]-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 55889063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).