2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide

C16H23N3O4S — CID 3927695

IUPAC2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
SMILESCCCCN(C)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C16H23N3O4S/c1-4-5-9-18(3)16(21)15(17-12(2)20)11-24-14-8-6-7-13(10-14)19(22)23/h6-8,10,15H,4-5,9,11H2,1-3H3,(H,17,20)
InChIKeyOZWUSSWKZIPDTL-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.45
Rot. Bonds9

About 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide

2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide (PubChem CID 3927695) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
PubChem CID3927695
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
SMILESCCCCN(C)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C16H23N3O4S/c1-4-5-9-18(3)16(21)15(17-12(2)20)11-24-14-8-6-7-13(10-14)19(22)23/h6-8,10,15H,4-5,9,11H2,1-3H3,(H,17,20)
InChIKeyOZWUSSWKZIPDTL-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872
2-acetamido-N-butyl-N-methyl-3-phenylsulfanylpropanamide
CID 3435227
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
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
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide (CID 3927695) is 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide is CCCCN(C)C(=O)C(CSc1cccc([N+](=O)[O-])c1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide?
The InChIKey is OZWUSSWKZIPDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-5-9-18(3)16(21)15(17-12(2)20)11-24-14-8-6-7-13(10-14)19(22)23/h6-8,10,15H,4-5,9,11H2,1-3H3,(H,17,20).
What are the key properties of 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide?
2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide has a molecular weight of 353.44 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 3927695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).