2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol

C17H18Cl2N2O3S — CID 3598660

IUPAC2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)c1
InChIInChI=1S/C17H18Cl2N2O3S/c1-12-3-2-4-14(9-12)20-5-7-21(8-6-20)25(23,24)16-11-13(18)10-15(19)17(16)22/h2-4,9-11,22H,5-8H2,1H3
InChIKeyOMTVUKBNYTUPJZ-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.52
Rot. Bonds3

About 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol

2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol (PubChem CID 3598660) has the molecular formula C17H18Cl2N2O3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol.

Molecular Properties

Compound Name2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol
PubChem CID3598660
Molecular FormulaC17H18Cl2N2O3S
Molecular Weight401.32 g/mol
Exact Mass400.04
IUPAC Name2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)c1
InChIInChI=1S/C17H18Cl2N2O3S/c1-12-3-2-4-14(9-12)20-5-7-21(8-6-20)25(23,24)16-11-13(18)10-15(19)17(16)22/h2-4,9-11,22H,5-8H2,1H3
InChIKeyOMTVUKBNYTUPJZ-UHFFFAOYSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
1,3-dimethyl-5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 27305949
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076897
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
2,4-dichloro-6-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenol
CID 23962785
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
1-(3-chlorophenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 997461

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol?
The IUPAC name of 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol (CID 3598660) is 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol.
What is the SMILES notation for 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol?
The canonical SMILES for 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol is Cc1cccc(N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)c1.
What is the InChIKey of 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol?
The InChIKey is OMTVUKBNYTUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S/c1-12-3-2-4-14(9-12)20-5-7-21(8-6-20)25(23,24)16-11-13(18)10-15(19)17(16)22/h2-4,9-11,22H,5-8H2,1H3.
What are the key properties of 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol?
2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol has a molecular weight of 401.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenol is sourced from PubChem (CID 3598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).