5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide

C12H19FN2O3S — CID 79897254

IUPAC5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H19FN2O3S/c1-3-4-15(5-6-16)19(17,18)12-8-10(14)7-11(13)9(12)2/h7-8,16H,3-6,14H2,1-2H3
InChIKeyBRMUQNZRYFNMQJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.11
Rot. Bonds6

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

5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide (PubChem CID 79897254) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
PubChem CID79897254
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C12H19FN2O3S/c1-3-4-15(5-6-16)19(17,18)12-8-10(14)7-11(13)9(12)2/h7-8,16H,3-6,14H2,1-2H3
InChIKeyBRMUQNZRYFNMQJ-UHFFFAOYSA-N
XLogP1.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.11
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-propylbenzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide (CID 79897254) is 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide?
The InChIKey is BRMUQNZRYFNMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-3-4-15(5-6-16)19(17,18)12-8-10(14)7-11(13)9(12)2/h7-8,16H,3-6,14H2,1-2H3.
What are the key properties of 5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide?
5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.11, 6 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-propylbenzenesulfonamide is sourced from PubChem (CID 79897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).