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

C20H22ClFN2O5S — CID 34272039

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)ccc1F
InChIInChI=1S/C20H22ClFN2O5S/c1-3-24(4-2)30(26,27)19-10-13(6-7-15(19)22)20(25)23-16-12-18-17(11-14(16)21)28-8-5-9-29-18/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25)
InChIKeyHTRIHOAFEFXBIQ-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.92
Rot. Bonds6

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

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide (PubChem CID 34272039) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
PubChem CID34272039
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)ccc1F
InChIInChI=1S/C20H22ClFN2O5S/c1-3-24(4-2)30(26,27)19-10-13(6-7-15(19)22)20(25)23-16-12-18-17(11-14(16)21)28-8-5-9-29-18/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25)
InChIKeyHTRIHOAFEFXBIQ-UHFFFAOYSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide with MolForge

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
N-(2,4-dichlorophenyl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792661
N-(4-chloro-2-fluorophenyl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 26409898
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
3-(diethylsulfamoyl)-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4055507
4-chloro-N-(5-chloro-2-hydroxyphenyl)-3-(diethylsulfamoyl)benzamide
CID 56581135
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 34276394
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
3-(diethylsulfamoyl)-4-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 26654935
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
CID 52822791
N-(2-butoxyphenyl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 52707592
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(dimethylsulfamoyl)-4-fluorobenzamide
CID 55792690

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide (CID 34272039) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)ccc1F.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide?
The InChIKey is HTRIHOAFEFXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-3-24(4-2)30(26,27)19-10-13(6-7-15(19)22)20(25)23-16-12-18-17(11-14(16)21)28-8-5-9-29-18/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,25).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide has a molecular weight of 456.92 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide is sourced from PubChem (CID 34272039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).