2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol

C16H25NO3S — CID 14449560

IUPAC2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol
SMILESCc1cc(S(=O)(=O)CCCCN2CCCCC2)ccc1O
InChIInChI=1S/C16H25NO3S/c1-14-13-15(7-8-16(14)18)21(19,20)12-6-5-11-17-9-3-2-4-10-17/h7-8,13,18H,2-6,9-12H2,1H3
InChIKeyFDYKNZRCNWXQNQ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol

2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol (PubChem CID 14449560) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol.

Molecular Properties

Compound Name2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol
PubChem CID14449560
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol
SMILESCc1cc(S(=O)(=O)CCCCN2CCCCC2)ccc1O
InChIInChI=1S/C16H25NO3S/c1-14-13-15(7-8-16(14)18)21(19,20)12-6-5-11-17-9-3-2-4-10-17/h7-8,13,18H,2-6,9-12H2,1H3
InChIKeyFDYKNZRCNWXQNQ-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
CID 61494199
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 57230853
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
4-piperidin-1-ylbutane-1-sulfonamide
CID 123535345
6-(3,4-dimethylphenyl)sulfonylhexan-2-one
CID 64642717
4-hydroxy-3-methylbenzenesulfonamide
CID 57108308
ethane;1-[2-[4-(4-pentylsulfonylphenyl)phenyl]ethyl]pyrrolidine
CID 143879310
3-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 83271735
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol?
The IUPAC name of 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol (CID 14449560) is 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol.
What is the SMILES notation for 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol?
The canonical SMILES for 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol is Cc1cc(S(=O)(=O)CCCCN2CCCCC2)ccc1O.
What is the InChIKey of 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol?
The InChIKey is FDYKNZRCNWXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-14-13-15(7-8-16(14)18)21(19,20)12-6-5-11-17-9-3-2-4-10-17/h7-8,13,18H,2-6,9-12H2,1H3.
What are the key properties of 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol?
2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol has a molecular weight of 311.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol is sourced from PubChem (CID 14449560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).