2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide

C17H15N3O3S — CID 134846926

IUPAC2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide
SMILESN#CC(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(N)=O
InChIInChI=1S/C17H15N3O3S/c18-11-13(17(19)21)10-16(12-4-2-1-3-5-12)24-15-8-6-14(7-9-15)20(22)23/h1-9,13,16H,10H2,(H2,19,21)
InChIKeyBWETXBACHXOQCD-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.44
Rot. Bonds7

About 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide

2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide (PubChem CID 134846926) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide.

Molecular Properties

Compound Name2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide
PubChem CID134846926
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide
SMILESN#CC(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(N)=O
InChIInChI=1S/C17H15N3O3S/c18-11-13(17(19)21)10-16(12-4-2-1-3-5-12)24-15-8-6-14(7-9-15)20(22)23/h1-9,13,16H,10H2,(H2,19,21)
InChIKeyBWETXBACHXOQCD-UHFFFAOYSA-N
XLogP3.44
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide?
The IUPAC name of 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide (CID 134846926) is 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide.
What is the SMILES notation for 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide?
The canonical SMILES for 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide is N#CC(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(N)=O.
What is the InChIKey of 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide?
The InChIKey is BWETXBACHXOQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-11-13(17(19)21)10-16(12-4-2-1-3-5-12)24-15-8-6-14(7-9-15)20(22)23/h1-9,13,16H,10H2,(H2,19,21).
What are the key properties of 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide?
2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide has a molecular weight of 341.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide is sourced from PubChem (CID 134846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).