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

C17H17ClFNO4S — CID 30668156

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H17ClFNO4S/c1-11-8-13(19)2-3-16(11)25(21,22)20-5-4-12-9-14(18)17-15(10-12)23-6-7-24-17/h2-3,8-10,20H,4-7H2,1H3
InChIKeyXQHMXVSCXGIGHW-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.08
Rot. Bonds5

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

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 30668156) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID30668156
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H17ClFNO4S/c1-11-8-13(19)2-3-16(11)25(21,22)20-5-4-12-9-14(18)17-15(10-12)23-6-7-24-17/h2-3,8-10,20H,4-7H2,1H3
InChIKeyXQHMXVSCXGIGHW-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide with MolForge

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Related Compounds

3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
CID 55464111
4-fluoro-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113095695
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113102997
5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 55903242
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 110787117
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 55464121
4-fluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 110787563
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-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113090860
2-chloro-4-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 3861915
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 30668156) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is XQHMXVSCXGIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-11-8-13(19)2-3-16(11)25(21,22)20-5-4-12-9-14(18)17-15(10-12)23-6-7-24-17/h2-3,8-10,20H,4-7H2,1H3.
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 385.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 30668156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).