5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide

C14H23FN2O3S — CID 79900985

IUPAC5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C14H23FN2O3S/c1-4-12(5-2)17(6-7-18)21(19,20)14-9-11(16)8-13(15)10(14)3/h8-9,12,18H,4-7,16H2,1-3H3
InChIKeyRHKRHQTWOSNUAD-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.89
Rot. Bonds7

About 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide

5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 79900985) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID79900985
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C14H23FN2O3S/c1-4-12(5-2)17(6-7-18)21(19,20)14-9-11(16)8-13(15)10(14)3/h8-9,12,18H,4-7,16H2,1-3H3
InChIKeyRHKRHQTWOSNUAD-UHFFFAOYSA-N
XLogP1.89
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.89
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 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide (CID 79900985) is 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is RHKRHQTWOSNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-4-12(5-2)17(6-7-18)21(19,20)14-9-11(16)8-13(15)10(14)3/h8-9,12,18H,4-7,16H2,1-3H3.
What are the key properties of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide?
5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 79900985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).