N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide

C15H13ClFNO4S — CID 17407075

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1
InChIInChI=1S/C15H13ClFNO4S/c16-12-8-14-15(22-7-1-6-21-14)9-13(12)18-23(19,20)11-4-2-10(17)3-5-11/h2-5,8-9,18H,1,6-7H2
InChIKeyIJGBPLQPWXPKIA-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.44
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide (PubChem CID 17407075) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide
PubChem CID17407075
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1
InChIInChI=1S/C15H13ClFNO4S/c16-12-8-14-15(22-7-1-6-21-14)9-13(12)18-23(19,20)11-4-2-10(17)3-5-11/h2-5,8-9,18H,1,6-7H2
InChIKeyIJGBPLQPWXPKIA-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide (CID 17407075) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide?
The InChIKey is IJGBPLQPWXPKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c16-12-8-14-15(22-7-1-6-21-14)9-13(12)18-23(19,20)11-4-2-10(17)3-5-11/h2-5,8-9,18H,1,6-7H2.
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide has a molecular weight of 357.79 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 17407075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).