3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

C14H15BrN2O2S — CID 49394136

IUPAC3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CNC(=O)CCSc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2S/c1-2-8-16-14(19)10-17-13(18)7-9-20-12-6-4-3-5-11(12)15/h1,3-6H,7-10H2,(H,16,19)(H,17,18)
InChIKeyGTNVGKLPRLNEJL-UHFFFAOYSA-N
MW355.26 g/mol
LogP1.80
Rot. Bonds7

About 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (PubChem CID 49394136) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
PubChem CID49394136
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CNC(=O)CCSc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2S/c1-2-8-16-14(19)10-17-13(18)7-9-20-12-6-4-3-5-11(12)15/h1,3-6H,7-10H2,(H,16,19)(H,17,18)
InChIKeyGTNVGKLPRLNEJL-UHFFFAOYSA-N
XLogP1.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225
N-(3-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide
CID 119996572
N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
CID 55706659
2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
3-(2-bromophenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 47035598
3-(4-bromophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 75512525
3-(2-bromophenyl)sulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 55704570
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
CID 86958637
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pentanamide
CID 49396489

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (CID 49394136) is 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is C#CCNC(=O)CNC(=O)CCSc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The InChIKey is GTNVGKLPRLNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-8-16-14(19)10-17-13(18)7-9-20-12-6-4-3-5-11(12)15/h1,3-6H,7-10H2,(H,16,19)(H,17,18).
What are the key properties of 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide has a molecular weight of 355.26 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is sourced from PubChem (CID 49394136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).