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

C21H26FNO2S — CID 46235110

IUPAC4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H26FNO2S/c1-16(2)25-20-8-5-4-7-17(20)15-23(3)21(24)9-6-14-26-19-12-10-18(22)11-13-19/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3
InChIKeySFZCBXXQINFLQA-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.14
Rot. Bonds9

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

4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 46235110) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID46235110
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C21H26FNO2S/c1-16(2)25-20-8-5-4-7-17(20)15-23(3)21(24)9-6-14-26-19-12-10-18(22)11-13-19/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3
InChIKeySFZCBXXQINFLQA-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
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 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide (CID 46235110) is 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1ccccc1CN(C)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is SFZCBXXQINFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2S/c1-16(2)25-20-8-5-4-7-17(20)15-23(3)21(24)9-6-14-26-19-12-10-18(22)11-13-19/h4-5,7-8,10-13,16H,6,9,14-15H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide?
4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 375.51 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-methyl-N-[(2-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 46235110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).