N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C19H23NO6S — CID 90497823

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO6S/c1-12-7-17(24-4)18(8-13(12)2)27(22,23)20-10-19(3,21)14-5-6-15-16(9-14)26-11-25-15/h5-9,20-21H,10-11H2,1-4H3
InChIKeyJNHVOMITJDRZOM-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.23
Rot. Bonds6

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

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 90497823) 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-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID90497823
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO6S/c1-12-7-17(24-4)18(8-13(12)2)27(22,23)20-10-19(3,21)14-5-6-15-16(9-14)26-11-25-15/h5-9,20-21H,10-11H2,1-4H3
InChIKeyJNHVOMITJDRZOM-UHFFFAOYSA-N
XLogP2.23
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]acetamide
CID 110370507
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 99873120
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 56511564

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 90497823) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is JNHVOMITJDRZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-12-7-17(24-4)18(8-13(12)2)27(22,23)20-10-19(3,21)14-5-6-15-16(9-14)26-11-25-15/h5-9,20-21H,10-11H2,1-4H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 393.46 g/mol, XLogP of 2.23, 6 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-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 90497823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).