N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide

C17H18N2O4S — CID 2947645

IUPACN-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C17H18N2O4S/c1-11-4-7-14(8-5-11)24-12(2)17(20)18-15-10-13(19(21)22)6-9-16(15)23-3/h4-10,12H,1-3H3,(H,18,20)
InChIKeyNKINOKMLJASBGR-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.03
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide

N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 2947645) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID2947645
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C)cc1
InChIInChI=1S/C17H18N2O4S/c1-11-4-7-14(8-5-11)24-12(2)17(20)18-15-10-13(19(21)22)6-9-16(15)23-3/h4-10,12H,1-3H3,(H,18,20)
InChIKeyNKINOKMLJASBGR-UHFFFAOYSA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.03
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 N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide (CID 2947645) is N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1ccc(C)cc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is NKINOKMLJASBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11-4-7-14(8-5-11)24-12(2)17(20)18-15-10-13(19(21)22)6-9-16(15)23-3/h4-10,12H,1-3H3,(H,18,20).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide?
N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 346.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).