2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide

C15H16ClF3N2O3S — CID 4846209

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide
SMILESC=CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2O3S/c1-2-7-21(9-14(22)20-10-3-4-10)25(23,24)11-5-6-13(16)12(8-11)15(17,18)19/h2,5-6,8,10H,1,3-4,7,9H2,(H,20,22)
InChIKeyLQPXWJNULPQLBT-UHFFFAOYSA-N
MW396.82 g/mol
LogP2.81
Rot. Bonds7

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide (PubChem CID 4846209) has the molecular formula C15H16ClF3N2O3S and a molecular weight of 396.82 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide
PubChem CID4846209
Molecular FormulaC15H16ClF3N2O3S
Molecular Weight396.82 g/mol
Exact Mass396.05
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide
SMILESC=CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H16ClF3N2O3S/c1-2-7-21(9-14(22)20-10-3-4-10)25(23,24)11-5-6-13(16)12(8-11)15(17,18)19/h2,5-6,8,10H,1,3-4,7,9H2,(H,20,22)
InChIKeyLQPXWJNULPQLBT-UHFFFAOYSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide (CID 4846209) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide is C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide?
The InChIKey is LQPXWJNULPQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3S/c1-2-7-21(9-14(22)20-10-3-4-10)25(23,24)11-5-6-13(16)12(8-11)15(17,18)19/h2,5-6,8,10H,1,3-4,7,9H2,(H,20,22).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide has a molecular weight of 396.82 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 4846209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).