N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide

C12H17F3N2O2S — CID 83067721

IUPACN-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2O2S/c1-2-9-4-5-10(8-11(9)16)17-20(18,19)7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyRFFSSSHBWGJVFG-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.92
Rot. Bonds6

About N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83067721) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83067721
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2O2S/c1-2-9-4-5-10(8-11(9)16)17-20(18,19)7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3
InChIKeyRFFSSSHBWGJVFG-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-ethylphenyl)-2-methoxyethanesulfonamide
CID 55009496
N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83068409
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
4,4,4-trifluoro-N-[4-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059273
4,4,4-trifluoro-N-[3-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059413
N-(3-amino-4-chlorophenyl)dodecane-1-sulfonamide
CID 19070380
N-(4-ethyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 104621057
N-(3-amino-4-methoxyphenyl)-3-methoxypropane-1-sulfonamide
CID 63288254
2-amino-1-ethyl-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947619
N-(5-amino-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83068756
N-(3-amino-4-bromophenyl)-2-methylsulfonylethanesulfonamide
CID 79768205
N-[4-chloro-3-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 22201682

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 83067721) is N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide is CCc1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1N.
What is the InChIKey of N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is RFFSSSHBWGJVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-2-9-4-5-10(8-11(9)16)17-20(18,19)7-3-6-12(13,14)15/h4-5,8,17H,2-3,6-7,16H2,1H3.
What are the key properties of N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83067721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).