4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide

C21H22FN3O3S — CID 23206234

IUPAC4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(F)cc2C)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C21H22FN3O3S/c1-15-11-19(25-29(26,27)21-4-3-17(22)13-16(21)2)14-20(12-15)28-10-9-24-18-5-7-23-8-6-18/h3-8,11-14,25H,9-10H2,1-2H3,(H,23,24)
InChIKeyFJHQDJFZWQZGIH-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.13
Rot. Bonds8

About 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide

4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 23206234) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID23206234
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(F)cc2C)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C21H22FN3O3S/c1-15-11-19(25-29(26,27)21-4-3-17(22)13-16(21)2)14-20(12-15)28-10-9-24-18-5-7-23-8-6-18/h3-8,11-14,25H,9-10H2,1-2H3,(H,23,24)
InChIKeyFJHQDJFZWQZGIH-UHFFFAOYSA-N
XLogP4.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 23206234) is 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(F)cc2C)cc(OCCNc2ccncc2)c1.
What is the InChIKey of 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is FJHQDJFZWQZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-15-11-19(25-29(26,27)21-4-3-17(22)13-16(21)2)14-20(12-15)28-10-9-24-18-5-7-23-8-6-18/h3-8,11-14,25H,9-10H2,1-2H3,(H,23,24).
What are the key properties of 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 415.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 23206234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).