4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide

C17H18BrNO2S — CID 5032574

IUPAC4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO2S/c1-22-16-5-2-4-14(12-16)19-17(20)6-3-11-21-15-9-7-13(18)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)
InChIKeyHSBAJKQQSABLSO-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.97
Rot. Bonds7

About 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide

4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 5032574) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
PubChem CID5032574
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
SMILESCSc1cccc(NC(=O)CCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C17H18BrNO2S/c1-22-16-5-2-4-14(12-16)19-17(20)6-3-11-21-15-9-7-13(18)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)
InChIKeyHSBAJKQQSABLSO-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.97
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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Related Compounds

4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 18229409
4-(4-bromophenoxy)-N-(3-chlorophenyl)butanamide
CID 7900115
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
4-(4-bromophenoxy)-N-pyridin-4-ylbutanamide
CID 27700039
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
3-(3-bromophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 43011243
2-(4-acetamidophenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 9112666
2-(4-acetylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 2709986
4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 9402849
N-[3-[[2-(4-bromophenoxy)acetyl]amino]phenyl]butanamide
CID 1371979

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide (CID 5032574) is 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide is CSc1cccc(NC(=O)CCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is HSBAJKQQSABLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-22-16-5-2-4-14(12-16)19-17(20)6-3-11-21-15-9-7-13(18)8-10-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20).
What are the key properties of 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide?
4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 380.31 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 5032574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).