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

C12H17FN2O2S — CID 106180759

IUPAC5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1cc(N)c(C)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(2)4-5-15-18(16,17)12-7-11(14)9(3)6-10(12)13/h4,6-7,15H,5,14H2,1-3H3
InChIKeyFIVFLHJXPNRSMS-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.96
Rot. Bonds4

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

5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 106180759) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID106180759
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCNS(=O)(=O)c1cc(N)c(C)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-8(2)4-5-15-18(16,17)12-7-11(14)9(3)6-10(12)13/h4,6-7,15H,5,14H2,1-3H3
InChIKeyFIVFLHJXPNRSMS-UHFFFAOYSA-N
XLogP1.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

5-amino-2,4-dimethoxy-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180466
5-amino-N-(2,3-dihydroxy-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 66168567
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202296
5-amino-2,4-difluoro-N-prop-2-enylbenzenesulfonamide
CID 61112133
2-bromo-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 103526936
6-amino-2,3-dimethyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180563
3-amino-4-(3-methylbut-2-enylsulfamoyl)benzamide
CID 106180456
5-amino-2-ethyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 114154840
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
5-amino-2-fluoro-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106392187
5-amino-4-fluoro-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615093
2-hydroxy-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106191097

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 106180759) is 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCNS(=O)(=O)c1cc(N)c(C)cc1F.
What is the InChIKey of 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is FIVFLHJXPNRSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-8(2)4-5-15-18(16,17)12-7-11(14)9(3)6-10(12)13/h4,6-7,15H,5,14H2,1-3H3.
What are the key properties of 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 272.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 106180759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).