1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine

C21H27NO3S — CID 68550992

IUPAC1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3C(C)C)CC2)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)20-6-4-5-7-21(20)25-18-12-14-22(15-13-18)26(23,24)19-10-8-17(3)9-11-19/h4-11,16,18H,12-15H2,1-3H3
InChIKeyBWTVVWHXCSWKGP-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.35
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine

1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine (PubChem CID 68550992) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine
PubChem CID68550992
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3C(C)C)CC2)cc1
InChIInChI=1S/C21H27NO3S/c1-16(2)20-6-4-5-7-21(20)25-18-12-14-22(15-13-18)26(23,24)19-10-8-17(3)9-11-19/h4-11,16,18H,12-15H2,1-3H3
InChIKeyBWTVVWHXCSWKGP-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine (CID 68550992) is 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine is Cc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3C(C)C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine?
The InChIKey is BWTVVWHXCSWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16(2)20-6-4-5-7-21(20)25-18-12-14-22(15-13-18)26(23,24)19-10-8-17(3)9-11-19/h4-11,16,18H,12-15H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine?
1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine has a molecular weight of 373.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(2-propan-2-ylphenoxy)piperidine is sourced from PubChem (CID 68550992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).