3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide

C12H16BrNO2S — CID 115759468

IUPAC3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCC(C)SC)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(17-3)7-14-12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyBMSOXCWCNRQSPP-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.94
Rot. Bonds5

About 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide

3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide (PubChem CID 115759468) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
PubChem CID115759468
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide
SMILESCOc1ccc(C(=O)NCC(C)SC)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-8(17-3)7-14-12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyBMSOXCWCNRQSPP-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2R)-2-hydroxypropyl]-4-methoxybenzamide
CID 83031955
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzamide
CID 78965757
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
4-bromo-3-fluoro-N-(2-methylsulfanylpropyl)benzamide
CID 115759502
3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
CID 114308336
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-N-(1-chloropropan-2-yl)-4-methoxybenzamide
CID 114299525
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide (CID 115759468) is 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide is COc1ccc(C(=O)NCC(C)SC)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide?
The InChIKey is BMSOXCWCNRQSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-8(17-3)7-14-12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide?
3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide has a molecular weight of 318.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(2-methylsulfanylpropyl)benzamide is sourced from PubChem (CID 115759468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).