5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide

C19H24N4O6S — CID 55454599

IUPAC5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)n(C)c1
InChIInChI=1S/C19H24N4O6S/c1-4-23(5-2)30(26,27)14-11-15(22(3)12-14)19(25)21-20-18(24)13-6-7-16-17(10-13)29-9-8-28-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyKLKJJXJESXUXAT-UHFFFAOYSA-N
MW436.49 g/mol
LogP0.90
Rot. Bonds6

About 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide

5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide (PubChem CID 55454599) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
PubChem CID55454599
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)n(C)c1
InChIInChI=1S/C19H24N4O6S/c1-4-23(5-2)30(26,27)14-11-15(22(3)12-14)19(25)21-20-18(24)13-6-7-16-17(10-13)29-9-8-28-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyKLKJJXJESXUXAT-UHFFFAOYSA-N
XLogP0.90
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(diethylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 16574023
4-(diethylsulfamoyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 34141788
4-(diethylsulfamoyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 55579623
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30125754
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
methyl 4-[[4-(diethylsulfamoyl)-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 17411877
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
4-(diethylsulfamoyl)-N-[2-(dimethylsulfamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 55984075
methyl 3-[[4-(diethylsulfamoyl)-1-methylpyrrole-2-carbonyl]amino]-4-methylbenzoate
CID 17476649
4-[ethyl(2-hydroxyethyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 54878712
N-[2-(diethylamino)propyl]-4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxamide
CID 46480322

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide (CID 55454599) is 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide is CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)n(C)c1.
What is the InChIKey of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide?
The InChIKey is KLKJJXJESXUXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-4-23(5-2)30(26,27)14-11-15(22(3)12-14)19(25)21-20-18(24)13-6-7-16-17(10-13)29-9-8-28-16/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide?
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide has a molecular weight of 436.49 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-diethyl-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 55454599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).