N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

C15H14F2N2O5S — CID 51330836

IUPACN-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O5S/c1-9(10-3-5-12(16)13(17)7-10)18-25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-9,18H,1-2H3
InChIKeyHLWVVBAGLLNDGY-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.92
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 51330836) has the molecular formula C15H14F2N2O5S and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID51330836
Molecular FormulaC15H14F2N2O5S
Molecular Weight372.35 g/mol
Exact Mass372.06
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O5S/c1-9(10-3-5-12(16)13(17)7-10)18-25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-9,18H,1-2H3
InChIKeyHLWVVBAGLLNDGY-UHFFFAOYSA-N
XLogP2.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.92
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'}

Analyze N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 51330836) is N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is HLWVVBAGLLNDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O5S/c1-9(10-3-5-12(16)13(17)7-10)18-25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-9,18H,1-2H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 372.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 51330836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).