4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine

C21H33NO6S2 — CID 67448980

IUPAC4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3
InChIKeyJDIJVAVQMKSBGO-UHFFFAOYSA-N
MW459.63 g/mol
LogP3.00
Rot. Bonds7

About 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine

4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine (PubChem CID 67448980) has the molecular formula C21H33NO6S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
PubChem CID67448980
Molecular FormulaC21H33NO6S2
Molecular Weight459.63 g/mol
Exact Mass459.17
IUPAC Name4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3
InChIKeyJDIJVAVQMKSBGO-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine (CID 67448980) is 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine is CC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The InChIKey is JDIJVAVQMKSBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3.
What are the key properties of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine has a molecular weight of 459.63 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 67448980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).