(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide

C11H14F3N3O2S — CID 71811244

IUPAC(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide
SMILESCc1ccnc(NCCNS(=O)(=O)/C=C/C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O2S/c1-9-2-4-15-10(8-9)16-5-6-17-20(18,19)7-3-11(12,13)14/h2-4,7-8,17H,5-6H2,1H3,(H,15,16)/b7-3+
InChIKeyVAEBTEQNSCPUPJ-XVNBXDOJSA-N
MW309.31 g/mol
LogP1.80
Rot. Bonds6

About (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide

(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide (PubChem CID 71811244) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide
PubChem CID71811244
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide
SMILESCc1ccnc(NCCNS(=O)(=O)/C=C/C(F)(F)F)c1
InChIInChI=1S/C11H14F3N3O2S/c1-9-2-4-15-10(8-9)16-5-6-17-20(18,19)7-3-11(12,13)14/h2-4,7-8,17H,5-6H2,1H3,(H,15,16)/b7-3+
InChIKeyVAEBTEQNSCPUPJ-XVNBXDOJSA-N
XLogP1.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide?
The IUPAC name of (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide (CID 71811244) is (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide is Cc1ccnc(NCCNS(=O)(=O)/C=C/C(F)(F)F)c1.
What is the InChIKey of (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide?
The InChIKey is VAEBTEQNSCPUPJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-9-2-4-15-10(8-9)16-5-6-17-20(18,19)7-3-11(12,13)14/h2-4,7-8,17H,5-6H2,1H3,(H,15,16)/b7-3+.
What are the key properties of (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide?
(E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide has a molecular weight of 309.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,3-trifluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 71811244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).