N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide

C21H27N3O7S2 — CID 3417972

IUPACN-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27N3O7S2/c1-3-24(4-2)33(28,29)17-7-5-16(6-8-17)23-21(25)11-12-22-32(26,27)18-9-10-19-20(15-18)31-14-13-30-19/h5-10,15,22H,3-4,11-14H2,1-2H3,(H,23,25)
InChIKeyPBIMJGTYWLAPFL-UHFFFAOYSA-N
MW497.60 g/mol
LogP1.80
Rot. Bonds10

About N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide

N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide (PubChem CID 3417972) has the molecular formula C21H27N3O7S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
PubChem CID3417972
Molecular FormulaC21H27N3O7S2
Molecular Weight497.60 g/mol
Exact Mass497.13
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H27N3O7S2/c1-3-24(4-2)33(28,29)17-7-5-16(6-8-17)23-21(25)11-12-22-32(26,27)18-9-10-19-20(15-18)31-14-13-30-19/h5-10,15,22H,3-4,11-14H2,1-2H3,(H,23,25)
InChIKeyPBIMJGTYWLAPFL-UHFFFAOYSA-N
XLogP1.80
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(benzenesulfonamido)-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 17225945
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55597218
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide (CID 3417972) is N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide?
The InChIKey is PBIMJGTYWLAPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S2/c1-3-24(4-2)33(28,29)17-7-5-16(6-8-17)23-21(25)11-12-22-32(26,27)18-9-10-19-20(15-18)31-14-13-30-19/h5-10,15,22H,3-4,11-14H2,1-2H3,(H,23,25).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide?
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide has a molecular weight of 497.60 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide is sourced from PubChem (CID 3417972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).