4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide

C23H22ClN3O4S — CID 70273398

IUPAC4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22ClN3O4S/c1-3-4-11-31-23-17(14-25)12-19(15-5-8-18(9-6-15)32(26,28)29)22(27-23)16-7-10-21(30-2)20(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,26,28,29)
InChIKeyZURQOJZEXQPUGY-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.78
Rot. Bonds8

About 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide

4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide (PubChem CID 70273398) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide
PubChem CID70273398
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22ClN3O4S/c1-3-4-11-31-23-17(14-25)12-19(15-5-8-18(9-6-15)32(26,28)29)22(27-23)16-7-10-21(30-2)20(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,26,28,29)
InChIKeyZURQOJZEXQPUGY-UHFFFAOYSA-N
XLogP4.78
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide (CID 70273398) is 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZURQOJZEXQPUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-3-4-11-31-23-17(14-25)12-19(15-5-8-18(9-6-15)32(26,28)29)22(27-23)16-7-10-21(30-2)20(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide?
4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide has a molecular weight of 471.97 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-5-cyano-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 70273398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).