2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide

C18H20N2O3S — CID 46813464

IUPAC2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-6-17(14-7-4-3-5-8-14)19-18(21)13-24-16-11-9-15(10-12-16)20(22)23/h3-5,7-12,17H,2,6,13H2,1H3,(H,19,21)
InChIKeyLFWWZEGRPZOOGM-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide

2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide (PubChem CID 46813464) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
PubChem CID46813464
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-2-6-17(14-7-4-3-5-8-14)19-18(21)13-24-16-11-9-15(10-12-16)20(22)23/h3-5,7-12,17H,2,6,13H2,1H3,(H,19,21)
InChIKeyLFWWZEGRPZOOGM-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.34
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-[(2S)-pentan-2-yl]acetamide
CID 8892304
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
N-[(1S)-1-phenylpropyl]-2-phenylsulfanylacetamide
CID 94013315
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride
CID 78842427
(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
2-(4-methylphenyl)sulfanyl-N-(1-phenylpropyl)acetamide
CID 43905510
2-(2-methoxy-5-nitrophenoxy)-N-(1-phenylbutyl)acetamide
CID 51184403
3-methoxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 81084829

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide (CID 46813464) is 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide is CCCC(NC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide?
The InChIKey is LFWWZEGRPZOOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-6-17(14-7-4-3-5-8-14)19-18(21)13-24-16-11-9-15(10-12-16)20(22)23/h3-5,7-12,17H,2,6,13H2,1H3,(H,19,21).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide?
2-(4-nitrophenyl)sulfanyl-N-(1-phenylbutyl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 4.34, 8 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-(1-phenylbutyl)acetamide is sourced from PubChem (CID 46813464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).