3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide

C15H26N2O3S — CID 79490220

IUPAC3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C15H26N2O3S/c1-5-12(6-2)17(10-11(3)4)21(19,20)13-7-8-15(18)14(16)9-13/h7-9,11-12,18H,5-6,10,16H2,1-4H3
InChIKeyUMGLTXKBBBCNLX-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.81
Rot. Bonds7

About 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide

3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 79490220) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID79490220
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C15H26N2O3S/c1-5-12(6-2)17(10-11(3)4)21(19,20)13-7-8-15(18)14(16)9-13/h7-9,11-12,18H,5-6,10,16H2,1-4H3
InChIKeyUMGLTXKBBBCNLX-UHFFFAOYSA-N
XLogP2.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide (CID 79490220) is 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CC(C)C)S(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is UMGLTXKBBBCNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-5-12(6-2)17(10-11(3)4)21(19,20)13-7-8-15(18)14(16)9-13/h7-9,11-12,18H,5-6,10,16H2,1-4H3.
What are the key properties of 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide?
3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 79490220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).