2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol

C19H22Cl2N2O3S — CID 27076001

IUPAC2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C19H22Cl2N2O3S/c1-13-10-15(17(24)11-14(13)2)12-22-6-8-23(9-7-22)27(25,26)18-5-3-4-16(20)19(18)21/h3-5,10-11,24H,6-9,12H2,1-2H3
InChIKeyWEEQMQUUMINOTR-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.82
Rot. Bonds4

About 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol

2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol (PubChem CID 27076001) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
PubChem CID27076001
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC Name2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C19H22Cl2N2O3S/c1-13-10-15(17(24)11-14(13)2)12-22-6-8-23(9-7-22)27(25,26)18-5-3-4-16(20)19(18)21/h3-5,10-11,24H,6-9,12H2,1-2H3
InChIKeyWEEQMQUUMINOTR-UHFFFAOYSA-N
XLogP3.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 39657963
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
1-(2-chlorophenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 38749302
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8754411
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol
CID 2663725
1-(2-chlorophenyl)sulfonyl-4-(naphthalen-1-ylmethyl)piperazine
CID 9184964
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol (CID 27076001) is 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol is Cc1cc(O)c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C.
What is the InChIKey of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol?
The InChIKey is WEEQMQUUMINOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c1-13-10-15(17(24)11-14(13)2)12-22-6-8-23(9-7-22)27(25,26)18-5-3-4-16(20)19(18)21/h3-5,10-11,24H,6-9,12H2,1-2H3.
What are the key properties of 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol?
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol has a molecular weight of 429.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 27076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).