N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide

C19H23NO6S — CID 71781926

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H23NO6S/c1-19(21,15-5-8-17-18(11-15)26-13-25-17)12-20-27(22,23)10-9-14-3-6-16(24-2)7-4-14/h3-8,11,20-21H,9-10,12-13H2,1-2H3
InChIKeyLRSKEKYGBZFISX-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.79
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide (PubChem CID 71781926) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
PubChem CID71781926
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H23NO6S/c1-19(21,15-5-8-17-18(11-15)26-13-25-17)12-20-27(22,23)10-9-14-3-6-16(24-2)7-4-14/h3-8,11,20-21H,9-10,12-13H2,1-2H3
InChIKeyLRSKEKYGBZFISX-UHFFFAOYSA-N
XLogP1.79
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110606554
N-[2-[2-(4-methoxyphenyl)ethylsulfamoyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7423415
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-methylsulfonylphenyl)propanamide
CID 100699977
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 121016498

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide (CID 71781926) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide is COc1ccc(CCS(=O)(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide?
The InChIKey is LRSKEKYGBZFISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-19(21,15-5-8-17-18(11-15)26-13-25-17)12-20-27(22,23)10-9-14-3-6-16(24-2)7-4-14/h3-8,11,20-21H,9-10,12-13H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide has a molecular weight of 393.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide is sourced from PubChem (CID 71781926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).