(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H24N2O5S — CID 7733395

IUPAC(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-4-13-22(2)28(24,25)16-11-9-15(10-12-16)21-20(23)19-14-26-17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyGVZYVHLTIJVLKA-LJQANCHMSA-N
MW404.49 g/mol
LogP2.89
Rot. Bonds7

About (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7733395) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7733395
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H24N2O5S/c1-3-4-13-22(2)28(24,25)16-11-9-15(10-12-16)21-20(23)19-14-26-17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1
InChIKeyGVZYVHLTIJVLKA-LJQANCHMSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
(3R)-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117122
(3R)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8752942
(3S)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 978643
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2H-chromene-3-carboxamide
CID 26955320
4-[butyl(methyl)sulfamoyl]-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4170406
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
(3R)-N-(6-oxo-1-propyl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94184028
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3147781

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7733395) is (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCCN(C)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GVZYVHLTIJVLKA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-4-13-22(2)28(24,25)16-11-9-15(10-12-16)21-20(23)19-14-26-17-7-5-6-8-18(17)27-19/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1.
What are the key properties of (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7733395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).