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

C21H26N2O5S — CID 51862144

IUPAC(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(25,26)17-12-10-16(11-13-17)14-22-21(24)20-15(3)27-18-8-6-7-9-19(18)28-20/h6-13,15,20H,4-5,14H2,1-3H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyWDRIGWQUACDYGT-YWZLYKJASA-N
MW418.52 g/mol
LogP2.56
Rot. Bonds7

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

(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51862144) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51862144
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(5-2)29(25,26)17-12-10-16(11-13-17)14-22-21(24)20-15(3)27-18-8-6-7-9-19(18)28-20/h6-13,15,20H,4-5,14H2,1-3H3,(H,22,24)/t15-,20-/m0/s1
InChIKeyWDRIGWQUACDYGT-YWZLYKJASA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51858919
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55465611
N-[[4-(diethylsulfamoyl)phenyl]methyl]cyclobutanecarboxamide
CID 8820497
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94026419
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55499136
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 66675297
N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51862144) is (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1.
What is the InChIKey of (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WDRIGWQUACDYGT-YWZLYKJASA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-23(5-2)29(25,26)17-12-10-16(11-13-17)14-22-21(24)20-15(3)27-18-8-6-7-9-19(18)28-20/h6-13,15,20H,4-5,14H2,1-3H3,(H,22,24)/t15-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51862144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).