4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide

C21H27NO3S — CID 46234805

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)25-20-8-5-4-7-17(20)15-22(3)21(24)9-6-14-26-19-12-10-18(23)11-13-19/h4-5,7-8,10-13,16,23H,6,9,14-15H2,1-3H3
InChIKeyQLVFPUIQRJSHQU-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.71
Rot. Bonds9

About 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 46234805) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID46234805
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)25-20-8-5-4-7-17(20)15-22(3)21(24)9-6-14-26-19-12-10-18(23)11-13-19/h4-5,7-8,10-13,16,23H,6,9,14-15H2,1-3H3
InChIKeyQLVFPUIQRJSHQU-UHFFFAOYSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.71
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-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide (CID 46234805) is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is QLVFPUIQRJSHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16(2)25-20-8-5-4-7-17(20)15-22(3)21(24)9-6-14-26-19-12-10-18(23)11-13-19/h4-5,7-8,10-13,16,23H,6,9,14-15H2,1-3H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 373.52 g/mol, XLogP of 4.71, 9 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-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 46234805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).