N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C13H16BrNO2S — CID 107025862

IUPACN-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCOc1ccc(Br)cc1NC(=O)CC1(CS)CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-11-3-2-9(14)6-10(11)15-12(16)7-13(8-18)4-5-13/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyROXFEJVXOFRIFH-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.50
Rot. Bonds5

About N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107025862) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107025862
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC NameN-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESCOc1ccc(Br)cc1NC(=O)CC1(CS)CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-11-3-2-9(14)6-10(11)15-12(16)7-13(8-18)4-5-13/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyROXFEJVXOFRIFH-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107025875
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
N-(2-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021041
N-(5-bromo-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 55905124
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
N-(5-bromo-2-methoxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 63563839
N-(5-bromo-2-methoxyphenyl)pent-4-ynamide
CID 106741399
N-(5-bromo-2-methoxyphenyl)octanamide
CID 60540438
N-(5-bromo-2-hydroxyphenyl)acetamide;N-(5-bromo-2-methoxyphenyl)acetamide
CID 121410401
5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
CID 62964590
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107025862) is N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is COc1ccc(Br)cc1NC(=O)CC1(CS)CC1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is ROXFEJVXOFRIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-11-3-2-9(14)6-10(11)15-12(16)7-13(8-18)4-5-13/h2-3,6,18H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 330.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107025862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).