4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide

C21H29N3O5S — CID 55579623

IUPAC4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)n(C)c1
InChIInChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)17-13-18(23(4)14-17)21(25)22-15(3)16-8-9-19-20(12-16)29-11-7-10-28-19/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,22,25)
InChIKeySABQIQREWWTUAB-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.71
Rot. Bonds7

About 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide

4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 55579623) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID55579623
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)n(C)c1
InChIInChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)17-13-18(23(4)14-17)21(25)22-15(3)16-8-9-19-20(12-16)29-11-7-10-28-19/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,22,25)
InChIKeySABQIQREWWTUAB-UHFFFAOYSA-N
XLogP2.71
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 34141788
4-(diethylsulfamoyl)-1-methyl-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrrole-2-carboxamide
CID 46441254
4-(diethylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 16574023
N-[2-(diethylamino)propyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 46480322
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(methanesulfonamido)benzamide
CID 55579514
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 118779876
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648554
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55757418
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide (CID 55579623) is 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)n(C)c1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is SABQIQREWWTUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-24(6-2)30(26,27)17-13-18(23(4)14-17)21(25)22-15(3)16-8-9-19-20(12-16)29-11-7-10-28-19/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,22,25).
What are the key properties of 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide?
4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 55579623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).