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

C20H20ClN3O3S — CID 23206359

IUPAC2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-15-12-17(24-28(25,26)20-5-3-2-4-19(20)21)14-18(13-15)27-11-10-23-16-6-8-22-9-7-16/h2-9,12-14,24H,10-11H2,1H3,(H,22,23)
InChIKeyNKRIXQONEKJFGL-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.34
Rot. Bonds8

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

2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 23206359) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID23206359
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-15-12-17(24-28(25,26)20-5-3-2-4-19(20)21)14-18(13-15)27-11-10-23-16-6-8-22-9-7-16/h2-9,12-14,24H,10-11H2,1H3,(H,22,23)
InChIKeyNKRIXQONEKJFGL-UHFFFAOYSA-N
XLogP4.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.34
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 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 23206359) is 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2Cl)cc(OCCNc2ccncc2)c1.
What is the InChIKey of 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is NKRIXQONEKJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-15-12-17(24-28(25,26)20-5-3-2-4-19(20)21)14-18(13-15)27-11-10-23-16-6-8-22-9-7-16/h2-9,12-14,24H,10-11H2,1H3,(H,22,23).
What are the key properties of 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 23206359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).