4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide

C23H26N2O4S2 — CID 70273637

IUPAC4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2cccc(SC)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1CO
InChIInChI=1S/C23H26N2O4S2/c1-3-4-12-29-23-18(15-26)14-21(16-8-10-20(11-9-16)31(24,27)28)22(25-23)17-6-5-7-19(13-17)30-2/h5-11,13-14,26H,3-4,12,15H2,1-2H3,(H2,24,27,28)
InChIKeyISTFQXZSTKZZLC-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.46
Rot. Bonds9

About 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide

4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 70273637) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
PubChem CID70273637
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2cccc(SC)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1CO
InChIInChI=1S/C23H26N2O4S2/c1-3-4-12-29-23-18(15-26)14-21(16-8-10-20(11-9-16)31(24,27)28)22(25-23)17-6-5-7-19(13-17)30-2/h5-11,13-14,26H,3-4,12,15H2,1-2H3,(H2,24,27,28)
InChIKeyISTFQXZSTKZZLC-UHFFFAOYSA-N
XLogP4.46
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cox-2-IN-6
CID 156587566
2-Butoxy-6-(4-fluorophenyl)-3-hydroxymethyl-5-[4-(methylsulfonyl)phenyl]pyridine
CID 57018706
[2-Butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol
CID 164610064
1-[[5-(Hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(4,4,4-trifluorobutoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164613759
[2-Butoxy-6-[(3-methyloxetan-3-yl)methoxy]-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 164620353
1-[[6-Butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol
CID 164621981
1-[[6-Butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164623216
1-[[5-(Hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-(3,3,3-trifluoropropoxy)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164624213
1-[[6-Butoxy-5-(2-hydroxyethoxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164628274
1-[[6-Butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164613001
1-[[5-(Hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164617727
1-[[6-Butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164618582

Frequently Asked Questions

What is the IUPAC name of 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide (CID 70273637) is 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2cccc(SC)c2)c(-c2ccc(S(N)(=O)=O)cc2)cc1CO.
What is the InChIKey of 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is ISTFQXZSTKZZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-3-4-12-29-23-18(15-26)14-21(16-8-10-20(11-9-16)31(24,27)28)22(25-23)17-6-5-7-19(13-17)30-2/h5-11,13-14,26H,3-4,12,15H2,1-2H3,(H2,24,27,28).
What are the key properties of 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide?
4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 70273637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).