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

C20H21N3O3S — CID 10915968

IUPAC4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OCCNc3ccncc3)c2)cc1
InChIInChI=1S/C20H21N3O3S/c1-16-5-7-20(8-6-16)27(24,25)23-18-3-2-4-19(15-18)26-14-13-22-17-9-11-21-12-10-17/h2-12,15,23H,13-14H2,1H3,(H,21,22)
InChIKeyWTDBGQCTELVKAY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.68
Rot. Bonds8

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

4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 10915968) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID10915968
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OCCNc3ccncc3)c2)cc1
InChIInChI=1S/C20H21N3O3S/c1-16-5-7-20(8-6-16)27(24,25)23-18-3-2-4-19(15-18)26-14-13-22-17-9-11-21-12-10-17/h2-12,15,23H,13-14H2,1H3,(H,21,22)
InChIKeyWTDBGQCTELVKAY-UHFFFAOYSA-N
XLogP3.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide 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 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 10915968) is 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(OCCNc3ccncc3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is WTDBGQCTELVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-16-5-7-20(8-6-16)27(24,25)23-18-3-2-4-19(15-18)26-14-13-22-17-9-11-21-12-10-17/h2-12,15,23H,13-14H2,1H3,(H,21,22).
What are the key properties of 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 10915968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).