N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C16H14F3N3O4S — CID 46813163

IUPACN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3N3O4S/c1-9(27-14-6-3-10(8-20-14)16(17,18)19)15(23)21-12-7-11(22(24)25)4-5-13(12)26-2/h3-9H,1-2H3,(H,21,23)
InChIKeyKNUJGYSHLKXQPV-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.14
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 46813163) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID46813163
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3N3O4S/c1-9(27-14-6-3-10(8-20-14)16(17,18)19)15(23)21-12-7-11(22(24)25)4-5-13(12)26-2/h3-9H,1-2H3,(H,21,23)
InChIKeyKNUJGYSHLKXQPV-UHFFFAOYSA-N
XLogP4.14
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 46813163) is N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is KNUJGYSHLKXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-9(27-14-6-3-10(8-20-14)16(17,18)19)15(23)21-12-7-11(22(24)25)4-5-13(12)26-2/h3-9H,1-2H3,(H,21,23).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 401.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 46813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).