2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide

C12H13Cl2F3N2O3S — CID 15118457

IUPAC2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2F3N2O3S/c1-2-19(5-10(18)20)23(21,22)6-7-3-8(12(15,16)17)4-9(13)11(7)14/h3-4H,2,5-6H2,1H3,(H2,18,20)
InChIKeyBOTQBNUVNGWSAF-UHFFFAOYSA-N
MW393.21 g/mol
LogP2.65
Rot. Bonds6

About 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide

2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide (PubChem CID 15118457) has the molecular formula C12H13Cl2F3N2O3S and a molecular weight of 393.21 g/mol. Its IUPAC name is 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide.

Molecular Properties

Compound Name2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide
PubChem CID15118457
Molecular FormulaC12H13Cl2F3N2O3S
Molecular Weight393.21 g/mol
Exact Mass392.00
IUPAC Name2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide
SMILESCCN(CC(N)=O)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2F3N2O3S/c1-2-19(5-10(18)20)23(21,22)6-7-3-8(12(15,16)17)4-9(13)11(7)14/h3-4H,2,5-6H2,1H3,(H2,18,20)
InChIKeyBOTQBNUVNGWSAF-UHFFFAOYSA-N
XLogP2.65
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The IUPAC name of 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide (CID 15118457) is 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide.
What is the SMILES notation for 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The canonical SMILES for 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide is CCN(CC(N)=O)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
The InChIKey is BOTQBNUVNGWSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N2O3S/c1-2-19(5-10(18)20)23(21,22)6-7-3-8(12(15,16)17)4-9(13)11(7)14/h3-4H,2,5-6H2,1H3,(H2,18,20).
What are the key properties of 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide?
2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide has a molecular weight of 393.21 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dichloro-5-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]acetamide is sourced from PubChem (CID 15118457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).