2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

C21H22Cl2N2O5S — CID 55579835

IUPAC2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22Cl2N2O5S/c1-12(13-3-6-18-19(9-13)30-8-2-7-29-18)24-21(26)15-10-20(17(23)11-16(15)22)31(27,28)25-14-4-5-14/h3,6,9-12,14,25H,2,4-5,7-8H2,1H3,(H,24,26)
InChIKeyVJDZUKPVGYFLHJ-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.09
Rot. Bonds6

About 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide

2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (PubChem CID 55579835) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
PubChem CID55579835
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22Cl2N2O5S/c1-12(13-3-6-18-19(9-13)30-8-2-7-29-18)24-21(26)15-10-20(17(23)11-16(15)22)31(27,28)25-14-4-5-14/h3,6,9-12,14,25H,2,4-5,7-8H2,1H3,(H,24,26)
InChIKeyVJDZUKPVGYFLHJ-UHFFFAOYSA-N
XLogP4.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 55371526
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-5-(cyclopropylsulfamoyl)benzamide
CID 24610224
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methanesulfonamido)benzamide
CID 133230407
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 18114854
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-(4-acetamidophenyl)-2,4-dichloro-5-(cyclopropylsulfamoyl)benzamide
CID 19257569
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
propan-2-yl 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46574592

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The IUPAC name of 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide (CID 55579835) is 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is CC(NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
The InChIKey is VJDZUKPVGYFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-12(13-3-6-18-19(9-13)30-8-2-7-29-18)24-21(26)15-10-20(17(23)11-16(15)22)31(27,28)25-14-4-5-14/h3,6,9-12,14,25H,2,4-5,7-8H2,1H3,(H,24,26).
What are the key properties of 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide?
2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide has a molecular weight of 485.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide is sourced from PubChem (CID 55579835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).