4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide

C14H21FN2O3S — CID 118117304

IUPAC4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C14H21FN2O3S/c1-14(2,3)17-21(18,19)13-6-4-12(5-7-13)20-10-11(8-15)9-16/h4-8,17H,9-10,16H2,1-3H3/b11-8+
InChIKeyMRQLJOKAIFGKCY-DHZHZOJOSA-N
MW316.40 g/mol
LogP1.95
Rot. Bonds6

About 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide (PubChem CID 118117304) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
PubChem CID118117304
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C14H21FN2O3S/c1-14(2,3)17-21(18,19)13-6-4-12(5-7-13)20-10-11(8-15)9-16/h4-8,17H,9-10,16H2,1-3H3/b11-8+
InChIKeyMRQLJOKAIFGKCY-DHZHZOJOSA-N
XLogP1.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
2-(4-bromophenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 1015592
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
N-tert-butyl-4-(2-methoxyethoxy)benzenesulfonamide
CID 35291114
(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
CID 134377206
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
CID 137468653
N-[4-(tert-butylsulfamoyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093244
N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126201913
N-(1-amino-2-methylpropan-2-yl)-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975728

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide (CID 118117304) is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide?
The InChIKey is MRQLJOKAIFGKCY-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-14(2,3)17-21(18,19)13-6-4-12(5-7-13)20-10-11(8-15)9-16/h4-8,17H,9-10,16H2,1-3H3/b11-8+.
What are the key properties of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide?
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 118117304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).