N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide

C19H24N2O6S — CID 42344442

IUPACN-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC
InChIInChI=1S/C19H24N2O6S/c1-21(2)15(13-5-7-16(24-3)18(9-13)25-4)11-20-28(22,23)14-6-8-17-19(10-14)27-12-26-17/h5-10,15,20H,11-12H2,1-4H3/t15-/m0/s1
InChIKeyZGFKGEQROXWLGJ-HNNXBMFYSA-N
MW408.48 g/mol
LogP2.01
Rot. Bonds8

About N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 42344442) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID42344442
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC NameN-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC
InChIInChI=1S/C19H24N2O6S/c1-21(2)15(13-5-7-16(24-3)18(9-13)25-4)11-20-28(22,23)14-6-8-17-19(10-14)27-12-26-17/h5-10,15,20H,11-12H2,1-4H3/t15-/m0/s1
InChIKeyZGFKGEQROXWLGJ-HNNXBMFYSA-N
XLogP2.01
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110287478
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 51169700
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 42456672
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 20962682
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 42344442) is N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide is COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCO3)N(C)C)cc1OC.
What is the InChIKey of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is ZGFKGEQROXWLGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-21(2)15(13-5-7-16(24-3)18(9-13)25-4)11-20-28(22,23)14-6-8-17-19(10-14)27-12-26-17/h5-10,15,20H,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 42344442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).