2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide

C18H20N2O3S — CID 973308

IUPAC2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-13(4-2)18(21)19-14-5-9-16(10-6-14)24-17-11-7-15(8-12-17)20(22)23/h5-13H,3-4H2,1-2H3,(H,19,21)
InChIKeyUNENXMCADDHJFW-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.12
Rot. Bonds7

About 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide

2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide (PubChem CID 973308) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide
PubChem CID973308
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide
SMILESCCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-13(4-2)18(21)19-14-5-9-16(10-6-14)24-17-11-7-15(8-12-17)20(22)23/h5-13H,3-4H2,1-2H3,(H,19,21)
InChIKeyUNENXMCADDHJFW-UHFFFAOYSA-N
XLogP5.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide?
The IUPAC name of 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide (CID 973308) is 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide?
The canonical SMILES for 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide is CCC(CC)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide?
The InChIKey is UNENXMCADDHJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-13(4-2)18(21)19-14-5-9-16(10-6-14)24-17-11-7-15(8-12-17)20(22)23/h5-13H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide?
2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide has a molecular weight of 344.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-(4-nitrophenyl)sulfanylphenyl]butanamide is sourced from PubChem (CID 973308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).