2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C20H24ClF3N2O3S — CID 2472894

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESC=CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H24ClF3N2O3S/c1-2-12-26(14-19(27)25-11-10-15-6-4-3-5-7-15)30(28,29)16-8-9-18(21)17(13-16)20(22,23)24/h2,6,8-9,13H,1,3-5,7,10-12,14H2,(H,25,27)
InChIKeyGZXUHOYQHYCFAP-UHFFFAOYSA-N
MW464.94 g/mol
LogP4.54
Rot. Bonds9

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 2472894) has the molecular formula C20H24ClF3N2O3S and a molecular weight of 464.94 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID2472894
Molecular FormulaC20H24ClF3N2O3S
Molecular Weight464.94 g/mol
Exact Mass464.11
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESC=CCN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H24ClF3N2O3S/c1-2-12-26(14-19(27)25-11-10-15-6-4-3-5-7-15)30(28,29)16-8-9-18(21)17(13-16)20(22,23)24/h2,6,8-9,13H,1,3-5,7,10-12,14H2,(H,25,27)
InChIKeyGZXUHOYQHYCFAP-UHFFFAOYSA-N
XLogP4.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 54.54
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-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 2472894) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is C=CCN(CC(=O)NCCC1=CCCCC1)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-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is GZXUHOYQHYCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N2O3S/c1-2-12-26(14-19(27)25-11-10-15-6-4-3-5-7-15)30(28,29)16-8-9-18(21)17(13-16)20(22,23)24/h2,6,8-9,13H,1,3-5,7,10-12,14H2,(H,25,27).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 464.94 g/mol, XLogP of 4.54, 9 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 2472894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).