2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C15H18ClF3N2O5S2 — CID 2538564

IUPAC2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H18ClF3N2O5S2/c1-2-21(8-14(22)20-10-5-6-27(23,24)9-10)28(25,26)11-3-4-13(16)12(7-11)15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyGBRPJURWXQINQW-SNVBAGLBSA-N
MW462.90 g/mol
LogP1.67
Rot. Bonds6

About 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2538564) has the molecular formula C15H18ClF3N2O5S2 and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2538564
Molecular FormulaC15H18ClF3N2O5S2
Molecular Weight462.90 g/mol
Exact Mass462.03
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H18ClF3N2O5S2/c1-2-21(8-14(22)20-10-5-6-27(23,24)9-10)28(25,26)11-3-4-13(16)12(7-11)15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyGBRPJURWXQINQW-SNVBAGLBSA-N
XLogP1.67
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2538564) is 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is GBRPJURWXQINQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18ClF3N2O5S2/c1-2-21(8-14(22)20-10-5-6-27(23,24)9-10)28(25,26)11-3-4-13(16)12(7-11)15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,20,22)/t10-/m1/s1.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 462.90 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2538564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).