5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

C22H29ClN2O3S — CID 167886526

IUPAC5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3O)CC2)c(C)c1C
InChIInChI=1S/C22H29ClN2O3S/c1-14-15(2)17(4)22(18(5)16(14)3)29(27,28)25-10-8-24(9-11-25)13-19-6-7-20(23)12-21(19)26/h6-7,12,26H,8-11,13H2,1-5H3
InChIKeyLYEDZULDWPJGTQ-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.09
Rot. Bonds4

About 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (PubChem CID 167886526) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
PubChem CID167886526
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3O)CC2)c(C)c1C
InChIInChI=1S/C22H29ClN2O3S/c1-14-15(2)17(4)22(18(5)16(14)3)29(27,28)25-10-8-24(9-11-25)13-19-6-7-20(23)12-21(19)26/h6-7,12,26H,8-11,13H2,1-5H3
InChIKeyLYEDZULDWPJGTQ-UHFFFAOYSA-N
XLogP4.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.09
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-[(4-fluorophenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 3847753
1-(2,5-dichlorophenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684894
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
CID 27076001
1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine
CID 22208018
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
4-[(2,4-dichlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781962
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
1-[(2,4-dichlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 22207993

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (CID 167886526) is 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3O)CC2)c(C)c1C.
What is the InChIKey of 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The InChIKey is LYEDZULDWPJGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-14-15(2)17(4)22(18(5)16(14)3)29(27,28)25-10-8-24(9-11-25)13-19-6-7-20(23)12-21(19)26/h6-7,12,26H,8-11,13H2,1-5H3.
What are the key properties of 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol has a molecular weight of 437.01 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 167886526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).