N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

C19H27N3O4S — CID 131923148

IUPACN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCC(O)C3)c2)o1
InChIInChI=1S/C19H27N3O4S/c1-14-6-7-16(18-12-20-15(2)26-18)11-19(14)27(24,25)21-8-4-10-22-9-3-5-17(23)13-22/h6-7,11-12,17,21,23H,3-5,8-10,13H2,1-2H3
InChIKeyJENNHVQNPFLBHJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.08
Rot. Bonds7

About N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide

N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 131923148) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID131923148
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC NameN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCC(O)C3)c2)o1
InChIInChI=1S/C19H27N3O4S/c1-14-6-7-16(18-12-20-15(2)26-18)11-19(14)27(24,25)21-8-4-10-22-9-3-5-17(23)13-22/h6-7,11-12,17,21,23H,3-5,8-10,13H2,1-2H3
InChIKeyJENNHVQNPFLBHJ-UHFFFAOYSA-N
XLogP2.08
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide (CID 131923148) is N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide is Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCC(O)C3)c2)o1.
What is the InChIKey of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is JENNHVQNPFLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-14-6-7-16(18-12-20-15(2)26-18)11-19(14)27(24,25)21-8-4-10-22-9-3-5-17(23)13-22/h6-7,11-12,17,21,23H,3-5,8-10,13H2,1-2H3.
What are the key properties of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide?
N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 393.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 131923148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).