N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide

C12H19FN2O2S — CID 118241918

IUPACN-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide
SMILESCCC(C)Nc1ccc(F)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H19FN2O2S/c1-5-9(2)14-11-7-6-10(13)8-12(11)15(3)18(4,16)17/h6-9,14H,5H2,1-4H3
InChIKeyIBXAKULXEDQZPW-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide

N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide (PubChem CID 118241918) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide
PubChem CID118241918
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide
SMILESCCC(C)Nc1ccc(F)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C12H19FN2O2S/c1-5-9(2)14-11-7-6-10(13)8-12(11)15(3)18(4,16)17/h6-9,14H,5H2,1-4H3
InChIKeyIBXAKULXEDQZPW-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide (CID 118241918) is N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide is CCC(C)Nc1ccc(F)cc1N(C)S(C)(=O)=O.
What is the InChIKey of N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide?
The InChIKey is IBXAKULXEDQZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-5-9(2)14-11-7-6-10(13)8-12(11)15(3)18(4,16)17/h6-9,14H,5H2,1-4H3.
What are the key properties of N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide?
N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylamino)-5-fluorophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 118241918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).