4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol

C16H25NO3S — CID 70481407

IUPAC4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20/h9-10,18H,5-8,11H2,1-4H3
InChIKeyDJKKSBRXTMYIRO-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.69
Rot. Bonds3

About 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol

4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 70481407) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
PubChem CID70481407
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
SMILESCC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20/h9-10,18H,5-8,11H2,1-4H3
InChIKeyDJKKSBRXTMYIRO-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 149343885
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
4-tert-butyl-2-(3,4-dichlorophenyl)-6-(pyrrolidin-1-ylmethyl)phenol
CID 550773
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
4-tert-butyl-2-(piperidin-1-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]phenol;hydrochloride
CID 90123075
1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 71942791
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
CID 15687088
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol (CID 70481407) is 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol is CC(C)(C)c1cc(CN2CCCC2)c(O)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is DJKKSBRXTMYIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(2,3)13-9-12(11-17-7-5-6-8-17)15(18)14(10-13)21(4,19)20/h9-10,18H,5-8,11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol?
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 311.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 70481407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).