2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

C16H21BrN2O3S — CID 4267476

IUPAC2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H21BrN2O3S/c1-11(20)19-15(10-23-14-6-2-4-12(17)8-14)16(21)18-9-13-5-3-7-22-13/h2,4,6,8,13,15H,3,5,7,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyKNQHOBSMBSNIJH-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.34
Rot. Bonds7

About 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide

2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4267476) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID4267476
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H21BrN2O3S/c1-11(20)19-15(10-23-14-6-2-4-12(17)8-14)16(21)18-9-13-5-3-7-22-13/h2,4,6,8,13,15H,3,5,7,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyKNQHOBSMBSNIJH-UHFFFAOYSA-N
XLogP2.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)sulfanylpropanamide
CID 3955378
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
CID 3657102
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7964689
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
3-amino-2-methyl-N-(oxolan-2-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119670098
(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
(2R)-2-(5-bromo-1-methylindazol-3-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 100816507

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide (CID 4267476) is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is CC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is KNQHOBSMBSNIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-11(20)19-15(10-23-14-6-2-4-12(17)8-14)16(21)18-9-13-5-3-7-22-13/h2,4,6,8,13,15H,3,5,7,9-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide?
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 401.33 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4267476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).