N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H26N2O5S — CID 46665709

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C2Oc3ccccc3OC2C)ccc1C
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)19-13-16(12-11-14(19)3)22-21(24)20-15(4)27-17-9-7-8-10-18(17)28-20/h7-13,15,20H,5-6H2,1-4H3,(H,22,24)
InChIKeyRCMFECPTQVHOIT-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.19
Rot. Bonds6

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 46665709) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID46665709
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C2Oc3ccccc3OC2C)ccc1C
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)19-13-16(12-11-14(19)3)22-21(24)20-15(4)27-17-9-7-8-10-18(17)28-20/h7-13,15,20H,5-6H2,1-4H3,(H,22,24)
InChIKeyRCMFECPTQVHOIT-UHFFFAOYSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26708035
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17496304
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3920148
(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51858919
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55465611
2-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 119943661
1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
CID 8002731
N-[3-(diethylsulfamoyl)-4-methylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46586044
N-[3-(diethylsulfamoyl)-4-methylphenyl]morpholine-2-carboxamide
CID 119674988
N-(3,4-dipropoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46807965
(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51862144

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 46665709) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)C2Oc3ccccc3OC2C)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RCMFECPTQVHOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)19-13-16(12-11-14(19)3)22-21(24)20-15(4)27-17-9-7-8-10-18(17)28-20/h7-13,15,20H,5-6H2,1-4H3,(H,22,24).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 46665709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).