methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate

C23H22F3N3O7S2 — CID 24948104

IUPACmethyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C23H22F3N3O7S2/c1-36-22(31)21(30)28-12-10-15(11-13-28)27-37(32,33)19-14-29(38(34,35)16-6-3-2-4-7-16)18-9-5-8-17(20(18)19)23(24,25)26/h2-9,14-15,27H,10-13H2,1H3
InChIKeyGOKBLAXSGDXOBD-UHFFFAOYSA-N
MW573.57 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate

methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate (PubChem CID 24948104) has the molecular formula C23H22F3N3O7S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
PubChem CID24948104
Molecular FormulaC23H22F3N3O7S2
Molecular Weight573.57 g/mol
Exact Mass573.09
IUPAC Namemethyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C23H22F3N3O7S2/c1-36-22(31)21(30)28-12-10-15(11-13-28)27-37(32,33)19-14-29(38(34,35)16-6-3-2-4-7-16)18-9-5-8-17(20(18)19)23(24,25)26/h2-9,14-15,27H,10-13H2,1H3
InChIKeyGOKBLAXSGDXOBD-UHFFFAOYSA-N
XLogP2.34
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate (CID 24948104) is methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1.
What is the InChIKey of methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate?
The InChIKey is GOKBLAXSGDXOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O7S2/c1-36-22(31)21(30)28-12-10-15(11-13-28)27-37(32,33)19-14-29(38(34,35)16-6-3-2-4-7-16)18-9-5-8-17(20(18)19)23(24,25)26/h2-9,14-15,27H,10-13H2,1H3.
What are the key properties of methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate?
methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate has a molecular weight of 573.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 24948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).