2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

C17H16ClF3N2O3S2 — CID 30233401

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O3S2/c1-2-7-23(11-16(24)22-10-12-4-3-8-27-12)28(25,26)13-5-6-15(18)14(9-13)17(19,20)21/h2-6,8-9H,1,7,10-11H2,(H,22,24)
InChIKeyQMNMFUHHXIGLJO-UHFFFAOYSA-N
MW452.91 g/mol
LogP3.91
Rot. Bonds8

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

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 30233401) has the molecular formula C17H16ClF3N2O3S2 and a molecular weight of 452.91 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID30233401
Molecular FormulaC17H16ClF3N2O3S2
Molecular Weight452.91 g/mol
Exact Mass452.02
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H16ClF3N2O3S2/c1-2-7-23(11-16(24)22-10-12-4-3-8-27-12)28(25,26)13-5-6-15(18)14(9-13)17(19,20)21/h2-6,8-9H,1,7,10-11H2,(H,22,24)
InChIKeyQMNMFUHHXIGLJO-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 31522157
4-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-3-(trifluoromethyl)benzenesulfonamide
CID 111117899
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
CID 2675123
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 26055242
N-benzyl-2-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649751
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 24537823
2-[[4-chloro-3-(trifluoromethyl)phenyl]methylsulfonyl-prop-2-enylamino]acetamide
CID 15118163
N-butan-2-yl-2-[(3,4-dichlorophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4793636
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4093220
2-[(4-acetylphenyl)sulfonyl-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4787744
2-[prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7902269
2-[benzyl-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17439461

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 30233401) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)NCc1cccs1)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-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QMNMFUHHXIGLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S2/c1-2-7-23(11-16(24)22-10-12-4-3-8-27-12)28(25,26)13-5-6-15(18)14(9-13)17(19,20)21/h2-6,8-9H,1,7,10-11H2,(H,22,24).
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 452.91 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 30233401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).