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

C17H20ClF3N2O3S — CID 2489509

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide
SMILESC=CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O3S/c1-2-9-23(11-16(24)22-12-5-3-4-6-12)27(25,26)13-7-8-15(18)14(10-13)17(19,20)21/h2,7-8,10,12H,1,3-6,9,11H2,(H,22,24)
InChIKeyNPGGUHHHWYFMBN-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.59
Rot. Bonds7

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

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide (PubChem CID 2489509) has the molecular formula C17H20ClF3N2O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide
PubChem CID2489509
Molecular FormulaC17H20ClF3N2O3S
Molecular Weight424.87 g/mol
Exact Mass424.08
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide
SMILESC=CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O3S/c1-2-9-23(11-16(24)22-12-5-3-4-6-12)27(25,26)13-7-8-15(18)14(10-13)17(19,20)21/h2,7-8,10,12H,1,3-6,9,11H2,(H,22,24)
InChIKeyNPGGUHHHWYFMBN-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.59
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-cyclopentylacetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide (CID 2489509) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide is C=CCN(CC(=O)NC1CCCC1)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-cyclopentylacetamide?
The InChIKey is NPGGUHHHWYFMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3S/c1-2-9-23(11-16(24)22-12-5-3-4-6-12)27(25,26)13-7-8-15(18)14(10-13)17(19,20)21/h2,7-8,10,12H,1,3-6,9,11H2,(H,22,24).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-cyclopentylacetamide has a molecular weight of 424.87 g/mol, XLogP of 3.59, 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-cyclopentylacetamide is sourced from PubChem (CID 2489509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).