1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine

C21H34N2O2S — CID 1459965

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
SMILESC[C@H]1CCCC[C@@H]1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34N2O2S/c1-17-7-5-6-8-20(17)22-13-15-23(16-14-22)26(24,25)19-11-9-18(10-12-19)21(2,3)4/h9-12,17,20H,5-8,13-16H2,1-4H3/t17-,20-/m0/s1
InChIKeySVSXLBRHFDFOOD-PXNSSMCTSA-N
MW378.58 g/mol
LogP3.87
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine

1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine (PubChem CID 1459965) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
PubChem CID1459965
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
SMILESC[C@H]1CCCC[C@@H]1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H34N2O2S/c1-17-7-5-6-8-20(17)22-13-15-23(16-14-22)26(24,25)19-11-9-18(10-12-19)21(2,3)4/h9-12,17,20H,5-8,13-16H2,1-4H3/t17-,20-/m0/s1
InChIKeySVSXLBRHFDFOOD-PXNSSMCTSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine (CID 1459965) is 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine is C[C@H]1CCCC[C@@H]1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The InChIKey is SVSXLBRHFDFOOD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H34N2O2S/c1-17-7-5-6-8-20(17)22-13-15-23(16-14-22)26(24,25)19-11-9-18(10-12-19)21(2,3)4/h9-12,17,20H,5-8,13-16H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine has a molecular weight of 378.58 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine is sourced from PubChem (CID 1459965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).