N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide

C12H12F4N2O2S — CID 155736106

IUPACN-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOSc1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C12H12F4N2O2S/c1-5(2)12(19)18-3-4-20-21-11-8(15)6(13)10(17)7(14)9(11)16/h1,3-4,17H2,2H3,(H,18,19)
InChIKeyBVTNBZPVIQLKNK-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.54
Rot. Bonds6

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

N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide (PubChem CID 155736106) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide
PubChem CID155736106
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC NameN-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCOSc1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C12H12F4N2O2S/c1-5(2)12(19)18-3-4-20-21-11-8(15)6(13)10(17)7(14)9(11)16/h1,3-4,17H2,2H3,(H,18,19)
InChIKeyBVTNBZPVIQLKNK-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

N-(2-buta-1,3-dien-2-yloxyethyl)-2-methylprop-2-enamide
CID 23525810
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
2-(2-methylprop-2-enoylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 155383085
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
2-methyl-N-[2-(6-methyl-5-oxohept-6-enoxy)ethyl]prop-2-enamide
CID 160653023
2-(2-methylprop-2-enoylamino)ethoxy-oxido-oxophosphanium
CID 154599046
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide (CID 155736106) is N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCOSc1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide?
The InChIKey is BVTNBZPVIQLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c1-5(2)12(19)18-3-4-20-21-11-8(15)6(13)10(17)7(14)9(11)16/h1,3-4,17H2,2H3,(H,18,19).
What are the key properties of N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide?
N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-2,3,5,6-tetrafluorophenyl)sulfanyloxyethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155736106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).