(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H29N3O5S — CID 51858919

IUPAC(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C22H29N3O5S/c1-6-25(7-2)31(27,28)16-12-13-18(24(4)5)17(14-16)23-22(26)21-15(3)29-19-10-8-9-11-20(19)30-21/h8-15,21H,6-7H2,1-5H3,(H,23,26)/t15-,21-/m0/s1
InChIKeyNBQILLSWQBGJQS-BTYIYWSLSA-N
MW447.56 g/mol
LogP2.95
Rot. Bonds7

About (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51858919) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51858919
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1
InChIInChI=1S/C22H29N3O5S/c1-6-25(7-2)31(27,28)16-12-13-18(24(4)5)17(14-16)23-22(26)21-15(3)29-19-10-8-9-11-20(19)30-21/h8-15,21H,6-7H2,1-5H3,(H,23,26)/t15-,21-/m0/s1
InChIKeyNBQILLSWQBGJQS-BTYIYWSLSA-N
XLogP2.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55465611
(2S,3S)-N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51862144
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-3-methylbut-2-enamide
CID 30659892
N-[2-[5-(diethylsulfamoyl)-2-(dimethylamino)anilino]-2-oxoethyl]-N-methylbenzamide
CID 25353442
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
CID 78796735
N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-3-methoxybenzamide
CID 8960845
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94629645
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51858919) is (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)c1.
What is the InChIKey of (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NBQILLSWQBGJQS-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-6-25(7-2)31(27,28)16-12-13-18(24(4)5)17(14-16)23-22(26)21-15(3)29-19-10-8-9-11-20(19)30-21/h8-15,21H,6-7H2,1-5H3,(H,23,26)/t15-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(diethylsulfamoyl)-2-(dimethylamino)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51858919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).