N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide

C23H20ClFN2O5S — CID 41262449

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O5S/c24-20-12-15(13-21-22(20)32-11-1-10-31-21)14-26-23(28)16-2-6-18(7-3-16)27-33(29,30)19-8-4-17(25)5-9-19/h2-9,12-13,27H,1,10-11,14H2,(H,26,28)
InChIKeyMYKCOLARAOTQKY-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.37
Rot. Bonds6

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 41262449) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID41262449
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O5S/c24-20-12-15(13-21-22(20)32-11-1-10-31-21)14-26-23(28)16-2-6-18(7-3-16)27-33(29,30)19-8-4-17(25)5-9-19/h2-9,12-13,27H,1,10-11,14H2,(H,26,28)
InChIKeyMYKCOLARAOTQKY-UHFFFAOYSA-N
XLogP4.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 55395257
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985
4-[(4-fluorophenyl)sulfamoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 26850932
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 9292314
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-[(3,5-difluorophenyl)methyl]-4-(pyridin-4-ylsulfamoyl)benzamide
CID 36900818
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 41262449) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is MYKCOLARAOTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c24-20-12-15(13-21-22(20)32-11-1-10-31-21)14-26-23(28)16-2-6-18(7-3-16)27-33(29,30)19-8-4-17(25)5-9-19/h2-9,12-13,27H,1,10-11,14H2,(H,26,28).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 490.94 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 41262449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).