(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C19H23ClN2O6S — CID 27938078

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)n(C)c1
InChIInChI=1S/C19H23ClN2O6S/c1-4-22(5-2)29(24,25)16-8-17(21(3)9-16)19(23)27-11-14-7-15(20)6-13-10-26-12-28-18(13)14/h6-9H,4-5,10-12H2,1-3H3
InChIKeyAOLQZZXUWNMDIH-UHFFFAOYSA-N
MW442.92 g/mol
LogP2.93
Rot. Bonds7

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 27938078) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID27938078
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)n(C)c1
InChIInChI=1S/C19H23ClN2O6S/c1-4-22(5-2)29(24,25)16-8-17(21(3)9-16)19(23)27-11-14-7-15(20)6-13-10-26-12-28-18(13)14/h6-9H,4-5,10-12H2,1-3H3
InChIKeyAOLQZZXUWNMDIH-UHFFFAOYSA-N
XLogP2.93
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46544901
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 30289045
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27014535
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938028
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4780740
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 27938078) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)n(C)c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is AOLQZZXUWNMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c1-4-22(5-2)29(24,25)16-8-17(21(3)9-16)19(23)27-11-14-7-15(20)6-13-10-26-12-28-18(13)14/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 27938078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).