2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide

C13H17BrN2O2S — CID 9290285

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c1-2-7-15-12(17)8-16-13(18)9-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyJPKIQOQNBXZPCL-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.18
Rot. Bonds7

About 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide

2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide (PubChem CID 9290285) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide
PubChem CID9290285
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CNC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c1-2-7-15-12(17)8-16-13(18)9-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,15,17)(H,16,18)
InChIKeyJPKIQOQNBXZPCL-UHFFFAOYSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide (CID 9290285) is 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide is CCCNC(=O)CNC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide?
The InChIKey is JPKIQOQNBXZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-2-7-15-12(17)8-16-13(18)9-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide?
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide has a molecular weight of 345.26 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-propylacetamide is sourced from PubChem (CID 9290285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).