3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C12H17FN2O2S — CID 63322234

IUPAC3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H17FN2O2S/c1-4-5-15(9(2)3)18(16,17)12-7-10(13)6-11(14)8-12/h4,6-9H,1,5,14H2,2-3H3
InChIKeyAQEXWWFQZPVZNB-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 63322234) has the molecular formula C12H17FN2O2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID63322234
Molecular FormulaC12H17FN2O2S
Molecular Weight272.35 g/mol
Exact Mass272.10
IUPAC Name3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H17FN2O2S/c1-4-5-15(9(2)3)18(16,17)12-7-10(13)6-11(14)8-12/h4,6-9H,1,5,14H2,2-3H3
InChIKeyAQEXWWFQZPVZNB-UHFFFAOYSA-N
XLogP1.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 63322234) is 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is AQEXWWFQZPVZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-4-5-15(9(2)3)18(16,17)12-7-10(13)6-11(14)8-12/h4,6-9H,1,5,14H2,2-3H3.
What are the key properties of 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 272.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 63322234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).