4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol

C22H23ClN2O4S — CID 155576169

IUPAC4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C22H23ClN2O4S/c1-3-4-5-8-16-11-18(26)19(15-9-6-7-14(2)10-15)20(27)21(16)30(28,29)17-12-24-22(23)25-13-17/h6-7,9-13,26-27H,3-5,8H2,1-2H3
InChIKeyZPUGHWUBPHWZIF-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.08
Rot. Bonds7

About 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol

4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol (PubChem CID 155576169) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
PubChem CID155576169
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C22H23ClN2O4S/c1-3-4-5-8-16-11-18(26)19(15-9-6-7-14(2)10-15)20(27)21(16)30(28,29)17-12-24-22(23)25-13-17/h6-7,9-13,26-27H,3-5,8H2,1-2H3
InChIKeyZPUGHWUBPHWZIF-UHFFFAOYSA-N
XLogP5.08
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
CID 165175752
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 155576089
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 156744286
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
CID 155576188
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
CID 166514097
7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459084
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol (CID 155576169) is 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)c1cnc(Cl)nc1.
What is the InChIKey of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol?
The InChIKey is ZPUGHWUBPHWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-3-4-5-8-16-11-18(26)19(15-9-6-7-14(2)10-15)20(27)21(16)30(28,29)17-12-24-22(23)25-13-17/h6-7,9-13,26-27H,3-5,8H2,1-2H3.
What are the key properties of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol?
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol has a molecular weight of 446.96 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155576169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).