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

C21H22ClN3O3S — CID 19388089

IUPAC4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-18-4-6-21(7-5-18)29(26,27)25-13-8-17-2-1-3-20(16-17)28-15-14-24-19-9-11-23-12-10-19/h1-7,9-12,16,25H,8,13-15H2,(H,23,24)
InChIKeyMJLGNLSQGWQCLS-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.75
Rot. Bonds10

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

4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide (PubChem CID 19388089) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide
PubChem CID19388089
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-18-4-6-21(7-5-18)29(26,27)25-13-8-17-2-1-3-20(16-17)28-15-14-24-19-9-11-23-12-10-19/h1-7,9-12,16,25H,8,13-15H2,(H,23,24)
InChIKeyMJLGNLSQGWQCLS-UHFFFAOYSA-N
XLogP3.75
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.75
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-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide (CID 19388089) is 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide?
The InChIKey is MJLGNLSQGWQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-18-4-6-21(7-5-18)29(26,27)25-13-8-17-2-1-3-20(16-17)28-15-14-24-19-9-11-23-12-10-19/h1-7,9-12,16,25H,8,13-15H2,(H,23,24).
What are the key properties of 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide?
4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide has a molecular weight of 431.95 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 19388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).