2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide

C22H22N2O2S — CID 4586808

IUPAC2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2NCc2ccccc2O)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-10-12-18(13-11-16)24-22(26)15-27-21-9-5-3-7-19(21)23-14-17-6-2-4-8-20(17)25/h2-13,23,25H,14-15H2,1H3,(H,24,26)
InChIKeyHZYRQIVIBARJQV-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.04
Rot. Bonds7

About 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 4586808) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID4586808
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2NCc2ccccc2O)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-10-12-18(13-11-16)24-22(26)15-27-21-9-5-3-7-19(21)23-14-17-6-2-4-8-20(17)25/h2-13,23,25H,14-15H2,1H3,(H,24,26)
InChIKeyHZYRQIVIBARJQV-UHFFFAOYSA-N
XLogP5.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 4586808) is 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ccccc2NCc2ccccc2O)cc1.
What is the InChIKey of 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is HZYRQIVIBARJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-16-10-12-18(13-11-16)24-22(26)15-27-21-9-5-3-7-19(21)23-14-17-6-2-4-8-20(17)25/h2-13,23,25H,14-15H2,1H3,(H,24,26).
What are the key properties of 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 378.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxyphenyl)methylamino]phenyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4586808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).