3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide

C13H18BrNO2S — CID 18369006

IUPAC3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCC(C)(C)ONC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,3)17-15-12(16)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyXRUPQGKUGCHKJG-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.78
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide

3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide (PubChem CID 18369006) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
PubChem CID18369006
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCC(C)(C)ONC(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,3)17-15-12(16)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyXRUPQGKUGCHKJG-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119609120
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
2-(4-methoxyphenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724032
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
3-(4-bromophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829429
3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 55998004
N-(2-amino-1-cyclopropylethyl)-3-(4-bromophenyl)sulfanylpropanamide
CID 119617931
N-(1-amino-2-methylpropan-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119521442

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide (CID 18369006) is 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide is CC(C)(C)ONC(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide?
The InChIKey is XRUPQGKUGCHKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-13(2,3)17-15-12(16)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide?
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide has a molecular weight of 332.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide is sourced from PubChem (CID 18369006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).