N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide

C15H15FN2O4S2 — CID 8801547

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1
InChIInChI=1S/C15H15FN2O4S2/c16-15-4-2-1-3-12(15)11-23-10-9-17-24(21,22)14-7-5-13(6-8-14)18(19)20/h1-8,17H,9-11H2
InChIKeyPMTOHRCWQNHBCC-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.95
Rot. Bonds8

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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 8801547) has the molecular formula C15H15FN2O4S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide
PubChem CID8801547
Molecular FormulaC15H15FN2O4S2
Molecular Weight370.43 g/mol
Exact Mass370.05
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1
InChIInChI=1S/C15H15FN2O4S2/c16-15-4-2-1-3-12(15)11-23-10-9-17-24(21,22)14-7-5-13(6-8-14)18(19)20/h1-8,17H,9-11H2
InChIKeyPMTOHRCWQNHBCC-UHFFFAOYSA-N
XLogP2.95
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide (CID 8801547) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is PMTOHRCWQNHBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S2/c16-15-4-2-1-3-12(15)11-23-10-9-17-24(21,22)14-7-5-13(6-8-14)18(19)20/h1-8,17H,9-11H2.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 370.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 8801547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).