2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide

C13H17BrN2O3S — CID 3972925

IUPAC2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCCO
InChIInChI=1S/C13H17BrN2O3S/c1-9(18)16-12(13(19)15-5-6-17)8-20-11-4-2-3-10(14)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,15,19)(H,16,18)
InChIKeyKPVSHNJGEZKUET-UHFFFAOYSA-N
MW361.26 g/mol
LogP1.15
Rot. Bonds7

About 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide

2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide (PubChem CID 3972925) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
PubChem CID3972925
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCCO
InChIInChI=1S/C13H17BrN2O3S/c1-9(18)16-12(13(19)15-5-6-17)8-20-11-4-2-3-10(14)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,15,19)(H,16,18)
InChIKeyKPVSHNJGEZKUET-UHFFFAOYSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
CID 3657102
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 4267476
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
CID 62803023
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 4320343

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide (CID 3972925) is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide is CC(=O)NC(CSc1cccc(Br)c1)C(=O)NCCO.
What is the InChIKey of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The InChIKey is KPVSHNJGEZKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9(18)16-12(13(19)15-5-6-17)8-20-11-4-2-3-10(14)7-11/h2-4,7,12,17H,5-6,8H2,1H3,(H,15,19)(H,16,18).
What are the key properties of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide has a molecular weight of 361.26 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 3972925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).