5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H16F4N2O2S — CID 115515228

IUPAC5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H16F4N2O2S/c1-8-10(13)6-9(17)7-11(8)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3
InChIKeySMPGXPXUZWGSLT-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.73
Rot. Bonds6

About 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide

5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115515228) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115515228
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC Name5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H16F4N2O2S/c1-8-10(13)6-9(17)7-11(8)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3
InChIKeySMPGXPXUZWGSLT-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
CID 79901838
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139792
4-amino-2,6-dichloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515168
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274893
5-amino-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79897066

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115515228) is 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is SMPGXPXUZWGSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-8-10(13)6-9(17)7-11(8)21(19,20)18-5-3-2-4-12(14,15)16/h6-7,18H,2-5,17H2,1H3.
What are the key properties of 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115515228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).