N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide

C12H12F4N2O2S — CID 177240546

IUPACN-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOSc1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C12H12F4N2O2S/c1-2-6(19)18-4-3-5-20-21-12-9(15)7(13)11(17)8(14)10(12)16/h2H,1,3-5,17H2,(H,18,19)
InChIKeyAUPNLRRUTHTDRA-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.54
Rot. Bonds7

About N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide

N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide (PubChem CID 177240546) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide
PubChem CID177240546
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC NameN-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOSc1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C12H12F4N2O2S/c1-2-6(19)18-4-3-5-20-21-12-9(15)7(13)11(17)8(14)10(12)16/h2H,1,3-5,17H2,(H,18,19)
InChIKeyAUPNLRRUTHTDRA-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide?
The IUPAC name of N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide (CID 177240546) is N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide is C=CC(=O)NCCCOSc1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide?
The InChIKey is AUPNLRRUTHTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c1-2-6(19)18-4-3-5-20-21-12-9(15)7(13)11(17)8(14)10(12)16/h2H,1,3-5,17H2,(H,18,19).
What are the key properties of N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide?
N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxypropyl]prop-2-enamide is sourced from PubChem (CID 177240546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).