N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide

C23H23ClN2O3S — CID 69010387

IUPACN-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)O)c2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h3-12,14,25,27,29H,13H2,1-2H3,(H,26,28)
InChIKeyGVCVXCOFLYUPJH-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.82
Rot. Bonds7

About N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide

N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide (PubChem CID 69010387) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide
PubChem CID69010387
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC NameN-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)O)c2)cc1
InChIInChI=1S/C23H23ClN2O3S/c1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h3-12,14,25,27,29H,13H2,1-2H3,(H,26,28)
InChIKeyGVCVXCOFLYUPJH-UHFFFAOYSA-N
XLogP5.82
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide (CID 69010387) is N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)O)c2)cc1.
What is the InChIKey of N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide?
The InChIKey is GVCVXCOFLYUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h3-12,14,25,27,29H,13H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide?
N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide has a molecular weight of 442.97 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[3-chloro-4-hydroxy-5-(1-hydroxyethyl)anilino]methyl]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 69010387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).