2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol

C16H26N4O3S — CID 89330647

IUPAC2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(C2CCN(c3ccc(N)c(O)c3)CC2)CC1
InChIInChI=1S/C16H26N4O3S/c1-24(22,23)20-10-8-19(9-11-20)13-4-6-18(7-5-13)14-2-3-15(17)16(21)12-14/h2-3,12-13,21H,4-11,17H2,1H3
InChIKeyMTMZPLKUHBFMLM-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.52
Rot. Bonds3

About 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol

2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol (PubChem CID 89330647) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol.

Molecular Properties

Compound Name2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
PubChem CID89330647
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(C2CCN(c3ccc(N)c(O)c3)CC2)CC1
InChIInChI=1S/C16H26N4O3S/c1-24(22,23)20-10-8-19(9-11-20)13-4-6-18(7-5-13)14-2-3-15(17)16(21)12-14/h2-3,12-13,21H,4-11,17H2,1H3
InChIKeyMTMZPLKUHBFMLM-UHFFFAOYSA-N
XLogP0.52
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol?
The IUPAC name of 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol (CID 89330647) is 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol.
What is the SMILES notation for 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol?
The canonical SMILES for 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol is CS(=O)(=O)N1CCN(C2CCN(c3ccc(N)c(O)c3)CC2)CC1.
What is the InChIKey of 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol?
The InChIKey is MTMZPLKUHBFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-24(22,23)20-10-8-19(9-11-20)13-4-6-18(7-5-13)14-2-3-15(17)16(21)12-14/h2-3,12-13,21H,4-11,17H2,1H3.
What are the key properties of 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol?
2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol has a molecular weight of 354.48 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]phenol is sourced from PubChem (CID 89330647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).