3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide

C16H15BrClNO4S — CID 55464111

IUPAC3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cc(Cl)c2c(c1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C16H15BrClNO4S/c17-12-2-1-3-13(10-12)24(20,21)19-5-4-11-8-14(18)16-15(9-11)22-6-7-23-16/h1-3,8-10,19H,4-7H2
InChIKeyMPZLIPXZLCCWKF-UHFFFAOYSA-N
MW432.72 g/mol
LogP3.39
Rot. Bonds5

About 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide

3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide (PubChem CID 55464111) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
PubChem CID55464111
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cc(Cl)c2c(c1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C16H15BrClNO4S/c17-12-2-1-3-13(10-12)24(20,21)19-5-4-11-8-14(18)16-15(9-11)22-6-7-23-16/h1-3,8-10,19H,4-7H2
InChIKeyMPZLIPXZLCCWKF-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 24563854
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 30668156
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 55464121
5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 55903242
(2S)-2-(benzenesulfonamido)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-methylbutanamide
CID 24655180
3-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729110
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91647413
3-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 3793268
3-bromo-N-[(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
CID 155541343

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide (CID 55464111) is 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCc1cc(Cl)c2c(c1)OCCO2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide?
The InChIKey is MPZLIPXZLCCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c17-12-2-1-3-13(10-12)24(20,21)19-5-4-11-8-14(18)16-15(9-11)22-6-7-23-16/h1-3,8-10,19H,4-7H2.
What are the key properties of 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide?
3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide has a molecular weight of 432.72 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55464111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).