N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide

C18H17F2N3O4S — CID 55501937

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCNC(=O)C(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O4S/c1-10(28-13-6-4-12(5-7-13)23(26)27)17(24)22-16(18(25)21-2)11-3-8-14(19)15(20)9-11/h3-10,16H,1-2H3,(H,21,25)(H,22,24)
InChIKeyLFZZNYQDJPXUCP-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.96
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55501937) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55501937
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCNC(=O)C(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O4S/c1-10(28-13-6-4-12(5-7-13)23(26)27)17(24)22-16(18(25)21-2)11-3-8-14(19)15(20)9-11/h3-10,16H,1-2H3,(H,21,25)(H,22,24)
InChIKeyLFZZNYQDJPXUCP-UHFFFAOYSA-N
XLogP2.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55501937) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide is CNC(=O)C(NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is LFZZNYQDJPXUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-10(28-13-6-4-12(5-7-13)23(26)27)17(24)22-16(18(25)21-2)11-3-8-14(19)15(20)9-11/h3-10,16H,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 409.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55501937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).