3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide

C16H16N2O5S — CID 108540134

IUPAC3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccccc1S)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H16N2O5S/c19-11-7-9(8-12(20)14(11)21)15(22)17-5-6-18-16(23)10-3-1-2-4-13(10)24/h1-4,7-8,19-21,24H,5-6H2,(H,17,22)(H,18,23)
InChIKeyPLKOICXMDBGFNS-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.25
Rot. Bonds5

About 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide

3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide (PubChem CID 108540134) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
PubChem CID108540134
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccccc1S)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H16N2O5S/c19-11-7-9(8-12(20)14(11)21)15(22)17-5-6-18-16(23)10-3-1-2-4-13(10)24/h1-4,7-8,19-21,24H,5-6H2,(H,17,22)(H,18,23)
InChIKeyPLKOICXMDBGFNS-UHFFFAOYSA-N
XLogP1.25
TPSA118.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dihydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
CID 108540088
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide
CID 108541848
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108539253
N-(4-hydroxypentyl)-2-sulfanylbenzamide
CID 106137767
N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide
CID 108538517
N-(3-phenylbutyl)-2-sulfanylbenzamide
CID 107028920
N-[2-(ethylsulfonylamino)ethyl]-2-sulfanylbenzamide
CID 108573441
N-[2-[(2-methoxyacetyl)amino]ethyl]-2-sulfanylbenzamide
CID 108542258
N-[2-[(3,4,5-trihydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108538997
3,4,5-trihydroxy-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571729

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide (CID 108540134) is 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide is O=C(NCCNC(=O)c1ccccc1S)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide?
The InChIKey is PLKOICXMDBGFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-11-7-9(8-12(20)14(11)21)15(22)17-5-6-18-16(23)10-3-1-2-4-13(10)24/h1-4,7-8,19-21,24H,5-6H2,(H,17,22)(H,18,23).
What are the key properties of 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide?
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide has a molecular weight of 348.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 108540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).