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

C21H25ClN2O5S — CID 31739195

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(26,27)17-8-5-7-16(13-17)21(25)23-14-15-11-18(22)20-19(12-15)28-9-6-10-29-20/h5,7-8,11-13H,3-4,6,9-10,14H2,1-2H3,(H,23,25)
InChIKeyGXKOBVDFJOLOQS-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.46
Rot. Bonds7

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide (PubChem CID 31739195) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
PubChem CID31739195
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(26,27)17-8-5-7-16(13-17)21(25)23-14-15-11-18(22)20-19(12-15)28-9-6-10-29-20/h5,7-8,11-13H,3-4,6,9-10,14H2,1-2H3,(H,23,25)
InChIKeyGXKOBVDFJOLOQS-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.46
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-(dimethylsulfamoyl)benzamide
CID 17427985
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-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
3-(diethylsulfamoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17485125
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
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55466900

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide (CID 31739195) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide is CCN(CC)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-(diethylsulfamoyl)benzamide?
The InChIKey is GXKOBVDFJOLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(26,27)17-8-5-7-16(13-17)21(25)23-14-15-11-18(22)20-19(12-15)28-9-6-10-29-20/h5,7-8,11-13H,3-4,6,9-10,14H2,1-2H3,(H,23,25).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 452.96 g/mol, XLogP of 3.46, 7 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-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 31739195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).