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

C19H18ClN3O3S — CID 15227963

IUPAC4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c20-15-4-6-19(7-5-15)27(24,25)23-17-2-1-3-18(14-17)26-13-12-22-16-8-10-21-11-9-16/h1-11,14,23H,12-13H2,(H,21,22)
InChIKeyADQRRYKWKYEEDF-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.03
Rot. Bonds8

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

4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (PubChem CID 15227963) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
PubChem CID15227963
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O3S/c20-15-4-6-19(7-5-15)27(24,25)23-17-2-1-3-18(14-17)26-13-12-22-16-8-10-21-11-9-16/h1-11,14,23H,12-13H2,(H,21,22)
InChIKeyADQRRYKWKYEEDF-UHFFFAOYSA-N
XLogP4.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.03
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-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide (CID 15227963) is 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is ADQRRYKWKYEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-15-4-6-19(7-5-15)27(24,25)23-17-2-1-3-18(14-17)26-13-12-22-16-8-10-21-11-9-16/h1-11,14,23H,12-13H2,(H,21,22).
What are the key properties of 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide?
4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 403.89 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-(pyridin-4-ylamino)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 15227963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).