2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide

C14H16ClF3N2O3S — CID 15118161

IUPAC2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)C(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N2O3S/c1-2-5-20(7-12(19)21)24(22,23)8-10-4-3-9(6-11(10)15)13(16)14(17)18/h2-4,6,13-14H,1,5,7-8H2,(H2,19,21)
InChIKeyAUVBIHJMJOXHTR-UHFFFAOYSA-N
MW384.81 g/mol
LogP2.42
Rot. Bonds9

About 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide

2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide (PubChem CID 15118161) has the molecular formula C14H16ClF3N2O3S and a molecular weight of 384.81 g/mol. Its IUPAC name is 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide.

Molecular Properties

Compound Name2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide
PubChem CID15118161
Molecular FormulaC14H16ClF3N2O3S
Molecular Weight384.81 g/mol
Exact Mass384.05
IUPAC Name2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide
SMILESC=CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)C(F)F)cc1Cl
InChIInChI=1S/C14H16ClF3N2O3S/c1-2-5-20(7-12(19)21)24(22,23)8-10-4-3-9(6-11(10)15)13(16)14(17)18/h2-4,6,13-14H,1,5,7-8H2,(H2,19,21)
InChIKeyAUVBIHJMJOXHTR-UHFFFAOYSA-N
XLogP2.42
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 52.42
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-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide?
The IUPAC name of 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide (CID 15118161) is 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide.
What is the SMILES notation for 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide?
The canonical SMILES for 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide is C=CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)C(F)F)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide?
The InChIKey is AUVBIHJMJOXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O3S/c1-2-5-20(7-12(19)21)24(22,23)8-10-4-3-9(6-11(10)15)13(16)14(17)18/h2-4,6,13-14H,1,5,7-8H2,(H2,19,21).
What are the key properties of 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide?
2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide has a molecular weight of 384.81 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(1,2,2-trifluoroethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide is sourced from PubChem (CID 15118161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).