2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide

C15H18FN3O3S — CID 126832244

IUPAC2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide
SMILESCCc1ccc(NCc2cc(OC)cnc2F)cc1S(N)(=O)=O
InChIInChI=1S/C15H18FN3O3S/c1-3-10-4-5-12(7-14(10)23(17,20)21)18-8-11-6-13(22-2)9-19-15(11)16/h4-7,9,18H,3,8H2,1-2H3,(H2,17,20,21)
InChIKeyUNVLPCOLZFKXPX-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.05
Rot. Bonds6

About 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide

2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide (PubChem CID 126832244) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide
PubChem CID126832244
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide
SMILESCCc1ccc(NCc2cc(OC)cnc2F)cc1S(N)(=O)=O
InChIInChI=1S/C15H18FN3O3S/c1-3-10-4-5-12(7-14(10)23(17,20)21)18-8-11-6-13(22-2)9-19-15(11)16/h4-7,9,18H,3,8H2,1-2H3,(H2,17,20,21)
InChIKeyUNVLPCOLZFKXPX-UHFFFAOYSA-N
XLogP2.05
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide?
The IUPAC name of 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide (CID 126832244) is 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide is CCc1ccc(NCc2cc(OC)cnc2F)cc1S(N)(=O)=O.
What is the InChIKey of 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide?
The InChIKey is UNVLPCOLZFKXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-3-10-4-5-12(7-14(10)23(17,20)21)18-8-11-6-13(22-2)9-19-15(11)16/h4-7,9,18H,3,8H2,1-2H3,(H2,17,20,21).
What are the key properties of 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide?
2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide has a molecular weight of 339.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(2-fluoro-5-methoxy-3-pyridinyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 126832244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).