4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide

C17H18BrNO4S — CID 163183646

IUPAC4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-12(2)19(24(20,21)15-6-3-13(18)4-7-15)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyWREZEAMPQFKYLK-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.82
Rot. Bonds4

About 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide

4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 163183646) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide
PubChem CID163183646
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-12(2)19(24(20,21)15-6-3-13(18)4-7-15)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3
InChIKeyWREZEAMPQFKYLK-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
N-(1,3-benzodioxol-5-yl)-4-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 93207027
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100651544
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 3290706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide (CID 163183646) is 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is WREZEAMPQFKYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-12(2)19(24(20,21)15-6-3-13(18)4-7-15)14-5-8-16-17(11-14)23-10-9-22-16/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide?
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 412.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 163183646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).