N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

C15H15FN2O5S — CID 31079199

IUPACN-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O5S/c1-23-13-5-6-15(14(10-13)18(19)20)24(21,22)17-8-7-11-3-2-4-12(16)9-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyYHPUSTGJIMDXNW-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.26
Rot. Bonds7

About N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 31079199) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID31079199
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O5S/c1-23-13-5-6-15(14(10-13)18(19)20)24(21,22)17-8-7-11-3-2-4-12(16)9-11/h2-6,9-10,17H,7-8H2,1H3
InChIKeyYHPUSTGJIMDXNW-UHFFFAOYSA-N
XLogP2.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.26
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-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 31079199) is N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is YHPUSTGJIMDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-23-13-5-6-15(14(10-13)18(19)20)24(21,22)17-8-7-11-3-2-4-12(16)9-11/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 354.36 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31079199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).