1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol

C12H16ClFN2O3S — CID 103051840

IUPAC1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1
InChIInChI=1S/C12H16ClFN2O3S/c1-12(17)2-4-16(5-3-12)20(18,19)10-7-8(13)6-9(15)11(10)14/h6-7,17H,2-5,15H2,1H3
InChIKeyNKKQPEULMLRVTJ-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.60
Rot. Bonds2

About 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol

1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol (PubChem CID 103051840) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
PubChem CID103051840
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1
InChIInChI=1S/C12H16ClFN2O3S/c1-12(17)2-4-16(5-3-12)20(18,19)10-7-8(13)6-9(15)11(10)14/h6-7,17H,2-5,15H2,1H3
InChIKeyNKKQPEULMLRVTJ-UHFFFAOYSA-N
XLogP1.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The IUPAC name of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol (CID 103051840) is 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The canonical SMILES for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol is CC1(O)CCN(S(=O)(=O)c2cc(Cl)cc(N)c2F)CC1.
What is the InChIKey of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
The InChIKey is NKKQPEULMLRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-12(17)2-4-16(5-3-12)20(18,19)10-7-8(13)6-9(15)11(10)14/h6-7,17H,2-5,15H2,1H3.
What are the key properties of 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol?
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol has a molecular weight of 322.79 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol is sourced from PubChem (CID 103051840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).