2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

C15H20ClF3N4O6S — CID 70274159

IUPAC2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C(O)C(N)=O)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN4O4S.C2HF3O2/c1-16(13(20)12(15)19)23(21,22)18-8-6-17(7-9-18)11-4-2-10(14)3-5-11;3-2(4,5)1(6)7/h2-5,13,20H,6-9H2,1H3,(H2,15,19);(H,6,7)
InChIKeyCDJSPZRQQXWMLO-UHFFFAOYSA-N
MW476.86 g/mol
LogP0.08
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 70274159) has the molecular formula C15H20ClF3N4O6S and a molecular weight of 476.86 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID70274159
Molecular FormulaC15H20ClF3N4O6S
Molecular Weight476.86 g/mol
Exact Mass476.07
IUPAC Name2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C(O)C(N)=O)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN4O4S.C2HF3O2/c1-16(13(20)12(15)19)23(21,22)18-8-6-17(7-9-18)11-4-2-10(14)3-5-11;3-2(4,5)1(6)7/h2-5,13,20H,6-9H2,1H3,(H2,15,19);(H,6,7)
InChIKeyCDJSPZRQQXWMLO-UHFFFAOYSA-N
XLogP0.08
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.86
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (CID 70274159) is 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is CN(C(O)C(N)=O)S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDJSPZRQQXWMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O4S.C2HF3O2/c1-16(13(20)12(15)19)23(21,22)18-8-6-17(7-9-18)11-4-2-10(14)3-5-11;3-2(4,5)1(6)7/h2-5,13,20H,6-9H2,1H3,(H2,15,19);(H,6,7).
What are the key properties of 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.86 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-methylamino]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70274159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).