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

C13H19ClN2O3S — CID 102955139

IUPAC1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(C)C(O)C2)cc(N)c1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-8-3-4-16(7-12(8)17)20(18,19)10-5-9(2)13(14)11(15)6-10/h5-6,8,12,17H,3-4,7,15H2,1-2H3
InChIKeyJWNCQFRECXSBTP-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.62
Rot. Bonds2

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

1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol (PubChem CID 102955139) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
PubChem CID102955139
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CCC(C)C(O)C2)cc(N)c1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-8-3-4-16(7-12(8)17)20(18,19)10-5-9(2)13(14)11(15)6-10/h5-6,8,12,17H,3-4,7,15H2,1-2H3
InChIKeyJWNCQFRECXSBTP-UHFFFAOYSA-N
XLogP1.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.62
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-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The IUPAC name of 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol (CID 102955139) is 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The canonical SMILES for 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol is Cc1cc(S(=O)(=O)N2CCC(C)C(O)C2)cc(N)c1Cl.
What is the InChIKey of 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
The InChIKey is JWNCQFRECXSBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-8-3-4-16(7-12(8)17)20(18,19)10-5-9(2)13(14)11(15)6-10/h5-6,8,12,17H,3-4,7,15H2,1-2H3.
What are the key properties of 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol?
1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol has a molecular weight of 318.83 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chloro-5-methylphenyl)sulfonyl-4-methylpiperidin-3-ol is sourced from PubChem (CID 102955139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).