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

C22H23ClN2O4S — CID 70274014

IUPAC4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1ccc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C22H23ClN2O4S/c1-3-4-13-29-21-12-10-18(15-5-8-17(9-6-15)30(24,26)27)22(25-21)16-7-11-20(28-2)19(23)14-16/h5-12,14H,3-4,13H2,1-2H3,(H2,24,26,27)
InChIKeySHPGDBPFZADVGP-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.90
Rot. Bonds8

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

4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 70274014) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
PubChem CID70274014
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1ccc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(Cl)c2)n1
InChIInChI=1S/C22H23ClN2O4S/c1-3-4-13-29-21-12-10-18(15-5-8-17(9-6-15)30(24,26)27)22(25-21)16-7-11-20(28-2)19(23)14-16/h5-12,14H,3-4,13H2,1-2H3,(H2,24,26,27)
InChIKeySHPGDBPFZADVGP-UHFFFAOYSA-N
XLogP4.90
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.90
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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Related Compounds

2-[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 22505117
4-[3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 19608718
3-butyl-5-(3-chloro-4-methoxyphenyl)imidazol-4-amine
CID 65022689
1-[[4-(3-chloro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl]methyl]-1-hydroxyurea
CID 87973340
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
CID 23218036
4-[4-chloro-5-(3-chloro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
CID 10294269
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
CID 70273637
4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
CID 57112134
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565

Frequently Asked Questions

What is the IUPAC name of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide (CID 70274014) is 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide is CCCCOc1ccc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is SHPGDBPFZADVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-3-4-13-29-21-12-10-18(15-5-8-17(9-6-15)30(24,26)27)22(25-21)16-7-11-20(28-2)19(23)14-16/h5-12,14H,3-4,13H2,1-2H3,(H2,24,26,27).
What are the key properties of 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide?
4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 70274014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).