4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

C19H23NO3S — CID 46234171

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C19H23NO3S/c1-20(14-15-6-3-4-7-18(15)23-2)19(22)8-5-13-24-17-11-9-16(21)10-12-17/h3-4,6-7,9-12,21H,5,8,13-14H2,1-2H3
InChIKeyYUVLVHOAFZYMAU-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.93
Rot. Bonds8

About 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide

4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 46234171) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID46234171
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCOc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C19H23NO3S/c1-20(14-15-6-3-4-7-18(15)23-2)19(22)8-5-13-24-17-11-9-16(21)10-12-17/h3-4,6-7,9-12,21H,5,8,13-14H2,1-2H3
InChIKeyYUVLVHOAFZYMAU-UHFFFAOYSA-N
XLogP3.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide (CID 46234171) is 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is COc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is YUVLVHOAFZYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-20(14-15-6-3-4-7-18(15)23-2)19(22)8-5-13-24-17-11-9-16(21)10-12-17/h3-4,6-7,9-12,21H,5,8,13-14H2,1-2H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide?
4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 345.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 46234171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).