2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

C19H21ClN2O5S — CID 42921750

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC(NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-12(14-3-5-15(6-4-14)28(21,24)25)22-18(23)11-13-9-16(20)19-17(10-13)26-7-2-8-27-19/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyCHTIYTUMHLJHTE-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.57
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 42921750) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID42921750
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCC(NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-12(14-3-5-15(6-4-14)28(21,24)25)22-18(23)11-13-9-16(20)19-17(10-13)26-7-2-8-27-19/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKeyCHTIYTUMHLJHTE-UHFFFAOYSA-N
XLogP2.57
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(2-chlorophenyl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 27758673
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(sulfamoylmethyl)phenyl]acetamide
CID 55550911
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 7986584
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39758913
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide (CID 42921750) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is CHTIYTUMHLJHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12(14-3-5-15(6-4-14)28(21,24)25)22-18(23)11-13-9-16(20)19-17(10-13)26-7-2-8-27-19/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,22,23)(H2,21,24,25).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 42921750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).