3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride

C12H18FNO2S — CID 176568110

IUPAC3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride
SMILESCC(C)N(C)C(C)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO2S/c1-9(2)14(4)10(3)11-6-5-7-12(8-11)17(13,15)16/h5-10H,1-4H3
InChIKeyFMTBIZNGYCOPNR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.75
Rot. Bonds4

About 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride

3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride (PubChem CID 176568110) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride
PubChem CID176568110
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride
SMILESCC(C)N(C)C(C)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H18FNO2S/c1-9(2)14(4)10(3)11-6-5-7-12(8-11)17(13,15)16/h5-10H,1-4H3
InChIKeyFMTBIZNGYCOPNR-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
N-[1-(3-chlorophenyl)ethyl]-N-methylsulfamoyl fluoride
CID 154879465
3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide
CID 111544265
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
CID 114958336
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
(2E,4E)-N-methyl-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 95333326
3-ethyl-1-methyl-1-[1-(3-sulfamoylphenyl)ethyl]urea
CID 86807582
3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958375
3-[(2-methylpropylamino)methyl]benzenesulfonyl fluoride
CID 153373569
4-bromo-3-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 103697221

Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride (CID 176568110) is 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride is CC(C)N(C)C(C)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride?
The InChIKey is FMTBIZNGYCOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9(2)14(4)10(3)11-6-5-7-12(8-11)17(13,15)16/h5-10H,1-4H3.
What are the key properties of 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride?
3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride has a molecular weight of 259.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[methyl(propan-2-yl)amino]ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 176568110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).