2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide

C13H18N2O3S — CID 8892304

IUPAC2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3S/c1-3-4-10(2)14-13(16)9-19-12-7-5-11(6-8-12)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMGKCMYXKSVHREM-JTQLQIEISA-N
MW282.36 g/mol
LogP2.99
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 8892304) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
PubChem CID8892304
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3S/c1-3-4-10(2)14-13(16)9-19-12-7-5-11(6-8-12)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyMGKCMYXKSVHREM-JTQLQIEISA-N
XLogP2.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 46813464
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829
N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-(2,5-dimethylpyrrol-1-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 43822413

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide (CID 8892304) is 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is MGKCMYXKSVHREM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-4-10(2)14-13(16)9-19-12-7-5-11(6-8-12)15(17)18/h5-8,10H,3-4,9H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 282.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 8892304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).