N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide

C14H21NO4S — CID 66170023

IUPACN-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)NCC(C)(O)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-3-19-11-4-6-12(7-5-11)20-8-13(17)15-9-14(2,18)10-16/h4-7,16,18H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyVXDAVDYTWUFIPQ-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.04
Rot. Bonds8

About N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide

N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide (PubChem CID 66170023) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
PubChem CID66170023
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide
SMILESCCOc1ccc(SCC(=O)NCC(C)(O)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-3-19-11-4-6-12(7-5-11)20-8-13(17)15-9-14(2,18)10-16/h4-7,16,18H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyVXDAVDYTWUFIPQ-UHFFFAOYSA-N
XLogP1.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenoxy)acetamide
CID 66170410
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
N-(2-amino-2-ethylbutyl)-2-(4-ethoxyphenyl)sulfanylacetamide;hydrochloride
CID 119641427
2-(4-ethoxyphenyl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933406
2-(4-ethoxyphenyl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 85007833
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62674964
N-(1-amino-2-methylpropan-2-yl)-2-(4-ethoxyphenyl)sulfanylacetamide;hydrochloride
CID 119522886
2-(4-ethoxyphenyl)sulfanyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 31519678
2-(4-ethoxyphenyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114746
2-(4-ethoxyphenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 55376080
N-(2-cyclopropyl-2-hydroxyethyl)-2-(4-ethoxyphenyl)sulfanylacetamide
CID 63298611
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
CID 107834893

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide (CID 66170023) is N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide is CCOc1ccc(SCC(=O)NCC(C)(O)CO)cc1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide?
The InChIKey is VXDAVDYTWUFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-19-11-4-6-12(7-5-11)20-8-13(17)15-9-14(2,18)10-16/h4-7,16,18H,3,8-10H2,1-2H3,(H,15,17).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide?
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenyl)sulfanylacetamide has a molecular weight of 299.39 g/mol, XLogP of 1.04, 8 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)-2-(4-ethoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 66170023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).