4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide

C11H14F2N2O2S — CID 63891036

IUPAC4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H14F2N2O2S/c1-15-10(16)3-2-4-18(17)11-8(12)5-7(14)6-9(11)13/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyJTQLHWJOMDUKTI-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.18
Rot. Bonds5

About 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide

4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide (PubChem CID 63891036) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
PubChem CID63891036
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H14F2N2O2S/c1-15-10(16)3-2-4-18(17)11-8(12)5-7(14)6-9(11)13/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyJTQLHWJOMDUKTI-UHFFFAOYSA-N
XLogP1.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide (CID 63891036) is 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide is CNC(=O)CCCS(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide?
The InChIKey is JTQLHWJOMDUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-15-10(16)3-2-4-18(17)11-8(12)5-7(14)6-9(11)13/h5-6H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide?
4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide has a molecular weight of 276.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide is sourced from PubChem (CID 63891036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).