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

C20H24N2O5S — CID 94629645

IUPAC(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13(15-9-11-16(12-10-15)28(24,25)22(3)4)21-20(23)19-14(2)26-17-7-5-6-8-18(17)27-19/h5-14,19H,1-4H3,(H,21,23)/t13-,14-,19+/m0/s1
InChIKeyRPECIVXBHLDMFX-CKFHNAJUSA-N
MW404.49 g/mol
LogP2.34
Rot. Bonds5

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

(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94629645) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94629645
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-13(15-9-11-16(12-10-15)28(24,25)22(3)4)21-20(23)19-14(2)26-17-7-5-6-8-18(17)27-19/h5-14,19H,1-4H3,(H,21,23)/t13-,14-,19+/m0/s1
InChIKeyRPECIVXBHLDMFX-CKFHNAJUSA-N
XLogP2.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51542608
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93239792
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
3-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 167843901
2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46808058
3-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119741190
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 30257133
(2S)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 39996118
6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 55982260
4-amino-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide
CID 119299114

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94629645) is (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H](NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RPECIVXBHLDMFX-CKFHNAJUSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13(15-9-11-16(12-10-15)28(24,25)22(3)4)21-20(23)19-14(2)26-17-7-5-6-8-18(17)27-19/h5-14,19H,1-4H3,(H,21,23)/t13-,14-,19+/m0/s1.
What are the key properties of (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94629645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).