4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide

C13H17BrN2O2S — CID 107025287

IUPAC4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
SMILESCCCNC(=O)C(C)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8(2)16-13(18)10-5-4-9(14)7-11(10)19/h4-5,7-8,19H,3,6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAOAOMGPHLZWFSV-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.38
Rot. Bonds5

About 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide

4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide (PubChem CID 107025287) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
PubChem CID107025287
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
SMILESCCCNC(=O)C(C)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8(2)16-13(18)10-5-4-9(14)7-11(10)19/h4-5,7-8,19H,3,6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyAOAOMGPHLZWFSV-UHFFFAOYSA-N
XLogP2.38
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733019
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
2,4-difluoro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733040
4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
CID 107031178
4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
CID 114161252
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]propanoate
CID 61344248
4-bromo-3-chloro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 80965532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide (CID 107025287) is 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide is CCCNC(=O)C(C)NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide?
The InChIKey is AOAOMGPHLZWFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8(2)16-13(18)10-5-4-9(14)7-11(10)19/h4-5,7-8,19H,3,6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide?
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide has a molecular weight of 345.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 107025287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).