3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C13H19FN2O2S — CID 115421355

IUPAC3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H19FN2O2S/c1-5-6-16(9(2)3)19(17,18)11-7-10(4)13(14)12(15)8-11/h5,7-9H,1,6,15H2,2-4H3
InChIKeyLEUHZHZBZJWIMI-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.30
Rot. Bonds5

About 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 115421355) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID115421355
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C)c(F)c(N)c1
InChIInChI=1S/C13H19FN2O2S/c1-5-6-16(9(2)3)19(17,18)11-7-10(4)13(14)12(15)8-11/h5,7-9H,1,6,15H2,2-4H3
InChIKeyLEUHZHZBZJWIMI-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.30
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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Related Compounds

3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116631
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
3-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116253
3-amino-4-fluoro-N,5-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 115421259
3-amino-4-fluoro-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115421301
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 54877174
2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-ethylamino]acetamide
CID 103101040
2-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116633
3-amino-4-[propan-2-yl(prop-2-enyl)sulfamoyl]benzamide
CID 81471424

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 115421355) is 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(C)c(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is LEUHZHZBZJWIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-5-6-16(9(2)3)19(17,18)11-7-10(4)13(14)12(15)8-11/h5,7-9H,1,6,15H2,2-4H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 286.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 115421355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).