4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide

C11H13FN2O3S — CID 177052266

IUPAC4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCO)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H13FN2O3S/c1-2-5-14(6-7-15)18(16,17)9-3-4-11(13)10(12)8-9/h1,3-4,8,15H,5-7,13H2
InChIKeyFTVNDVKTOYCAKO-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.02
Rot. Bonds5

About 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide

4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 177052266) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID177052266
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CCO)S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H13FN2O3S/c1-2-5-14(6-7-15)18(16,17)9-3-4-11(13)10(12)8-9/h1,3-4,8,15H,5-7,13H2
InChIKeyFTVNDVKTOYCAKO-UHFFFAOYSA-N
XLogP0.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide (CID 177052266) is 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(CCO)S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is FTVNDVKTOYCAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-2-5-14(6-7-15)18(16,17)9-3-4-11(13)10(12)8-9/h1,3-4,8,15H,5-7,13H2.
What are the key properties of 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide?
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 272.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-(2-hydroxyethyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 177052266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).