4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol

C23H30N2O3S — CID 44599826

IUPAC4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-23(26)12-16-24(17-13-23)18-19-8-10-20(11-9-19)21-6-2-3-7-22(21)29(27,28)25-14-4-5-15-25/h2-3,6-11,26H,4-5,12-18H2,1H3
InChIKeyIUUQUKZJLCZUEW-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.48
Rot. Bonds5

About 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol

4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol (PubChem CID 44599826) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol
PubChem CID44599826
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-23(26)12-16-24(17-13-23)18-19-8-10-20(11-9-19)21-6-2-3-7-22(21)29(27,28)25-14-4-5-15-25/h2-3,6-11,26H,4-5,12-18H2,1H3
InChIKeyIUUQUKZJLCZUEW-UHFFFAOYSA-N
XLogP3.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol?
The IUPAC name of 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol (CID 44599826) is 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol is CC1(O)CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol?
The InChIKey is IUUQUKZJLCZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-23(26)12-16-24(17-13-23)18-19-8-10-20(11-9-19)21-6-2-3-7-22(21)29(27,28)25-14-4-5-15-25/h2-3,6-11,26H,4-5,12-18H2,1H3.
What are the key properties of 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol?
4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol has a molecular weight of 414.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 44599826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).