5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide

C13H21N3O3S — CID 102955514

IUPAC5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N2CCC(C)C(O)C2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-8-3-4-16(7-12(8)17)11-5-10(14)6-13(9(11)2)20(15,18)19/h5-6,8,12,17H,3-4,7,14H2,1-2H3,(H2,15,18,19)
InChIKeyZFOFIWARLQVBTL-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.43
Rot. Bonds2

About 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide

5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide (PubChem CID 102955514) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide
PubChem CID102955514
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N2CCC(C)C(O)C2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-8-3-4-16(7-12(8)17)11-5-10(14)6-13(9(11)2)20(15,18)19/h5-6,8,12,17H,3-4,7,14H2,1-2H3,(H2,15,18,19)
InChIKeyZFOFIWARLQVBTL-UHFFFAOYSA-N
XLogP0.43
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide (CID 102955514) is 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide is Cc1c(N2CCC(C)C(O)C2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide?
The InChIKey is ZFOFIWARLQVBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-8-3-4-16(7-12(8)17)11-5-10(14)6-13(9(11)2)20(15,18)19/h5-6,8,12,17H,3-4,7,14H2,1-2H3,(H2,15,18,19).
What are the key properties of 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide?
5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 102955514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).