2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C12H18N2O3S — CID 106308498

IUPAC2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESNc1ccc(O)cc1C(=O)NCCSCCCO
InChIInChI=1S/C12H18N2O3S/c13-11-3-2-9(16)8-10(11)12(17)14-4-7-18-6-1-5-15/h2-3,8,15-16H,1,4-7,13H2,(H,14,17)
InChIKeyMYTIZPVFRNRSQO-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.82
Rot. Bonds7

About 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 106308498) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID106308498
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESNc1ccc(O)cc1C(=O)NCCSCCCO
InChIInChI=1S/C12H18N2O3S/c13-11-3-2-9(16)8-10(11)12(17)14-4-7-18-6-1-5-15/h2-3,8,15-16H,1,4-7,13H2,(H,14,17)
InChIKeyMYTIZPVFRNRSQO-UHFFFAOYSA-N
XLogP0.82
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-hydroxy-N-(4-hydroxybutyl)benzamide
CID 102739502
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
CID 106308543
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-carboxamide
CID 106308533
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
2-(4-aminophenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 106308475
2-amino-N-[2-(4-chlorophenyl)ethyl]-5-hydroxybenzamide
CID 107074342
2-amino-N-(2-chloroprop-2-enyl)-5-hydroxybenzamide
CID 107076012

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 106308498) is 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is Nc1ccc(O)cc1C(=O)NCCSCCCO.
What is the InChIKey of 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is MYTIZPVFRNRSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-11-3-2-9(16)8-10(11)12(17)14-4-7-18-6-1-5-15/h2-3,8,15-16H,1,4-7,13H2,(H,14,17).
What are the key properties of 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 270.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 106308498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).