1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine

C21H35N3O2S — CID 86959903

IUPAC1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C21H35N3O2S/c1-17-8-9-18(21(2,3)4)15-20(17)27(25,26)24-13-11-23(12-14-24)19-7-6-10-22(5)16-19/h8-9,15,19H,6-7,10-14,16H2,1-5H3
InChIKeyBYALAFSFIRMNKD-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.69
Rot. Bonds3

About 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine

1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine (PubChem CID 86959903) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine
PubChem CID86959903
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C2CCCN(C)C2)CC1
InChIInChI=1S/C21H35N3O2S/c1-17-8-9-18(21(2,3)4)15-20(17)27(25,26)24-13-11-23(12-14-24)19-7-6-10-22(5)16-19/h8-9,15,19H,6-7,10-14,16H2,1-5H3
InChIKeyBYALAFSFIRMNKD-UHFFFAOYSA-N
XLogP2.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-4-methylbenzonitrile
CID 129425371
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
2-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 2495559
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-cyclopentyl-4-(4-methylnaphthalen-1-yl)sulfonylpiperazine
CID 11949879
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900555
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(oxolan-3-yl)piperazine
CID 71907976

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine (CID 86959903) is 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C2CCCN(C)C2)CC1.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine?
The InChIKey is BYALAFSFIRMNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-17-8-9-18(21(2,3)4)15-20(17)27(25,26)24-13-11-23(12-14-24)19-7-6-10-22(5)16-19/h8-9,15,19H,6-7,10-14,16H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine?
1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine has a molecular weight of 393.60 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)sulfonyl-4-(1-methylpiperidin-3-yl)piperazine is sourced from PubChem (CID 86959903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).