3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H17FN2O3S — CID 114626217

IUPAC3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8(2)7-15(3)19(16,17)9-5-10(13)12(18-4)11(14)6-9/h5-6H,1,7,14H2,2-4H3
InChIKeyRCJIVSWJXCLWKY-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.61
Rot. Bonds5

About 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 114626217) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID114626217
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c1-8(2)7-15(3)19(16,17)9-5-10(13)12(18-4)11(14)6-9/h5-6H,1,7,14H2,2-4H3
InChIKeyRCJIVSWJXCLWKY-UHFFFAOYSA-N
XLogP1.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 99790503
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-5-fluoro-4-methoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 114625435
3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 114625181
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
2-amino-6-fluoro-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113498561
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625777
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
3-amino-5-fluoro-4-methoxy-N-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 114624981
3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 114626217) is 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is RCJIVSWJXCLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(2)7-15(3)19(16,17)9-5-10(13)12(18-4)11(14)6-9/h5-6H,1,7,14H2,2-4H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 114626217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).