2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide

C15H21N3O5S — CID 3247872

IUPAC2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
SMILESCCN(CCO)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C15H21N3O5S/c1-3-17(7-8-19)15(21)14(16-11(2)20)10-24-13-6-4-5-12(9-13)18(22)23/h4-6,9,14,19H,3,7-8,10H2,1-2H3,(H,16,20)
InChIKeyGSWXVDPDQXQIQU-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.03
Rot. Bonds9

About 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide

2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide (PubChem CID 3247872) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
PubChem CID3247872
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
SMILESCCN(CCO)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C15H21N3O5S/c1-3-17(7-8-19)15(21)14(16-11(2)20)10-24-13-6-4-5-12(9-13)18(22)23/h4-6,9,14,19H,3,7-8,10H2,1-2H3,(H,16,20)
InChIKeyGSWXVDPDQXQIQU-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
CID 3927695
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3343799
N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3625209
1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 4543790
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
CID 107483075
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-acetamido-N-butyl-N-methyl-3-phenylsulfanylpropanamide
CID 3435227
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
CID 4548359

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide (CID 3247872) is 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide is CCN(CCO)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide?
The InChIKey is GSWXVDPDQXQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-3-17(7-8-19)15(21)14(16-11(2)20)10-24-13-6-4-5-12(9-13)18(22)23/h4-6,9,14,19H,3,7-8,10H2,1-2H3,(H,16,20).
What are the key properties of 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide?
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide has a molecular weight of 355.42 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 3247872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).