3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide

C12H17BrN2OS — CID 114247757

IUPAC3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
SMILESCCSCCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2OS/c1-2-17-7-3-6-15-12(16)9-4-5-10(13)11(14)8-9/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeySNZDGCCCDURCIX-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.90
Rot. Bonds6

About 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide

3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide (PubChem CID 114247757) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
PubChem CID114247757
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide
SMILESCCSCCCNC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H17BrN2OS/c1-2-17-7-3-6-15-12(16)9-4-5-10(13)11(14)8-9/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeySNZDGCCCDURCIX-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
3-amino-4-bromo-N-(7-methyloctyl)benzamide
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CID 114247737
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
CID 61094438
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61092685
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
3-amino-4-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79352767
3-amino-4-bromo-N-(2-hydroxypropyl)benzamide
CID 61094213
3-amino-4-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211110
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
3,4-diamino-N-dodecylbenzamide
CID 22411166

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide (CID 114247757) is 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide is CCSCCCNC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide?
The InChIKey is SNZDGCCCDURCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-2-17-7-3-6-15-12(16)9-4-5-10(13)11(14)8-9/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide?
3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide has a molecular weight of 317.25 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-ethylsulfanylpropyl)benzamide is sourced from PubChem (CID 114247757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).