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

C19H21ClN2O5S — CID 17427985

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C19H21ClN2O5S/c1-22(2)28(24,25)15-6-3-5-14(11-15)19(23)21-12-13-9-16(20)18-17(10-13)26-7-4-8-27-18/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,21,23)
InChIKeyDBXWELZHGAFBDI-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.68
Rot. Bonds5

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 17427985) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID17427985
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C19H21ClN2O5S/c1-22(2)28(24,25)15-6-3-5-14(11-15)19(23)21-12-13-9-16(20)18-17(10-13)26-7-4-8-27-18/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,21,23)
InChIKeyDBXWELZHGAFBDI-UHFFFAOYSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 41262449
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55876508
(2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41048490
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55466900
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
3-(dimethylsulfamoyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 100626204

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide (CID 17427985) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is DBXWELZHGAFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-22(2)28(24,25)15-6-3-5-14(11-15)19(23)21-12-13-9-16(20)18-17(10-13)26-7-4-8-27-18/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,21,23).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 424.91 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 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]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 17427985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).