N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C18H21NO2S — CID 46236026

IUPACN-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H21NO2S/c1-19(14-15-6-3-2-4-7-15)18(21)8-5-13-22-17-11-9-16(20)10-12-17/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3
InChIKeyQAWKSYQTUYWNLY-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.92
Rot. Bonds7

About N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 46236026) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID46236026
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C18H21NO2S/c1-19(14-15-6-3-2-4-7-15)18(21)8-5-13-22-17-11-9-16(20)10-12-17/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3
InChIKeyQAWKSYQTUYWNLY-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 46236026) is N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is QAWKSYQTUYWNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-19(14-15-6-3-2-4-7-15)18(21)8-5-13-22-17-11-9-16(20)10-12-17/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3.
What are the key properties of N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 315.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46236026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).