N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C15H13ClFNO4S — CID 8501071

IUPACN-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H13ClFNO4S/c16-12-8-10(2-4-13(12)17)18-23(19,20)11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9,18H,1,6-7H2
InChIKeyPAZOFZDNAQZJOI-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.44
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 8501071) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID8501071
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H13ClFNO4S/c16-12-8-10(2-4-13(12)17)18-23(19,20)11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9,18H,1,6-7H2
InChIKeyPAZOFZDNAQZJOI-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-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 8501071) is N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is PAZOFZDNAQZJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c16-12-8-10(2-4-13(12)17)18-23(19,20)11-3-5-14-15(9-11)22-7-1-6-21-14/h2-5,8-9,18H,1,6-7H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide 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-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 8501071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).