N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide

C13H21NO5S — CID 66169279

IUPACN-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(C)(O)CO)cc1C
InChIInChI=1S/C13H21NO5S/c1-4-19-12-6-5-11(7-10(12)2)20(17,18)14-8-13(3,16)9-15/h5-7,14-16H,4,8-9H2,1-3H3
InChIKeyXFUAJLBMDSJLNM-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.42
Rot. Bonds7

About N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide

N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide (PubChem CID 66169279) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide
PubChem CID66169279
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(C)(O)CO)cc1C
InChIInChI=1S/C13H21NO5S/c1-4-19-12-6-5-11(7-10(12)2)20(17,18)14-8-13(3,16)9-15/h5-7,14-16H,4,8-9H2,1-3H3
InChIKeyXFUAJLBMDSJLNM-UHFFFAOYSA-N
XLogP0.42
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methylbenzenesulfonamide
CID 90500244
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
4-ethoxy-3-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2238756
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 95368051
N-(3,5-dimethylphenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 3265391
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
N-[(2-chlorophenyl)methyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37477890
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
N-(2,6-difluorophenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 39825088

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide (CID 66169279) is N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(C)(O)CO)cc1C.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide?
The InChIKey is XFUAJLBMDSJLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-4-19-12-6-5-11(7-10(12)2)20(17,18)14-8-13(3,16)9-15/h5-7,14-16H,4,8-9H2,1-3H3.
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide?
N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 66169279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).