2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H18ClF3N2O3S — CID 109003548

IUPAC2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNc1cc(C(F)(F)F)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClF3N2O3S/c1-2-21(11-5-6-25(23,24)9-11)14(22)8-20-13-7-10(15(17,18)19)3-4-12(13)16/h3-4,7,11,20H,2,5-6,8-9H2,1H3
InChIKeyBNQLXOBRTSGBEL-UHFFFAOYSA-N
MW398.83 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 109003548) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID109003548
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Name2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CNc1cc(C(F)(F)F)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18ClF3N2O3S/c1-2-21(11-5-6-25(23,24)9-11)14(22)8-20-13-7-10(15(17,18)19)3-4-12(13)16/h3-4,7,11,20H,2,5-6,8-9H2,1H3
InChIKeyBNQLXOBRTSGBEL-UHFFFAOYSA-N
XLogP2.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
2-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropyl-N-ethylacetamide
CID 61488089
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526948
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003562
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 109003548) is 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CNc1cc(C(F)(F)F)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is BNQLXOBRTSGBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3S/c1-2-21(11-5-6-25(23,24)9-11)14(22)8-20-13-7-10(15(17,18)19)3-4-12(13)16/h3-4,7,11,20H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 398.83 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 109003548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).