2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C15H19ClF3N3O4S — CID 33483989

IUPAC2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2cc(Cl)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H19ClF3N3O4S/c1-27(24,25)22-6-4-21(5-7-22)14(23)9-20-12-8-11(16)2-3-13(12)26-10-15(17,18)19/h2-3,8,20H,4-7,9-10H2,1H3
InChIKeyVUJKRZYZBGAGHD-UHFFFAOYSA-N
MW429.85 g/mol
LogP1.80
Rot. Bonds6

About 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 33483989) has the molecular formula C15H19ClF3N3O4S and a molecular weight of 429.85 g/mol. Its IUPAC name is 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID33483989
Molecular FormulaC15H19ClF3N3O4S
Molecular Weight429.85 g/mol
Exact Mass429.07
IUPAC Name2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CNc2cc(Cl)ccc2OCC(F)(F)F)CC1
InChIInChI=1S/C15H19ClF3N3O4S/c1-27(24,25)22-6-4-21(5-7-22)14(23)9-20-12-8-11(16)2-3-13(12)26-10-15(17,18)19/h2-3,8,20H,4-7,9-10H2,1H3
InChIKeyVUJKRZYZBGAGHD-UHFFFAOYSA-N
XLogP1.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chloro-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoate
CID 47084546
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 31697715
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-N-(2-methoxyphenyl)acetamide
CID 33482506
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 120705100
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 55521371
2-[(2-methoxydibenzofuran-3-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 41397481
1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110891123
2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 47015468
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 31675809
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 55566141

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 33483989) is 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CNc2cc(Cl)ccc2OCC(F)(F)F)CC1.
What is the InChIKey of 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is VUJKRZYZBGAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O4S/c1-27(24,25)22-6-4-21(5-7-22)14(23)9-20-12-8-11(16)2-3-13(12)26-10-15(17,18)19/h2-3,8,20H,4-7,9-10H2,1H3.
What are the key properties of 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 429.85 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 33483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).