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

C20H20ClN3O3S — CID 23206211

IUPAC3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-24(18-5-3-2-4-6-18)28(25,26)20-14-16(21)13-19(15-20)27-12-11-23-17-7-9-22-10-8-17/h2-10,13-15H,11-12H2,1H3,(H,22,23)
InChIKeyPAPBSSCNXOKSCC-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.05
Rot. Bonds8

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

3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide (PubChem CID 23206211) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide
PubChem CID23206211
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-24(18-5-3-2-4-6-18)28(25,26)20-14-16(21)13-19(15-20)27-12-11-23-17-7-9-22-10-8-17/h2-10,13-15H,11-12H2,1H3,(H,22,23)
InChIKeyPAPBSSCNXOKSCC-UHFFFAOYSA-N
XLogP4.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
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 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide (CID 23206211) is 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.
What is the InChIKey of 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide?
The InChIKey is PAPBSSCNXOKSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-24(18-5-3-2-4-6-18)28(25,26)20-14-16(21)13-19(15-20)27-12-11-23-17-7-9-22-10-8-17/h2-10,13-15H,11-12H2,1H3,(H,22,23).
What are the key properties of 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide?
3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzenesulfonamide is sourced from PubChem (CID 23206211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).