4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid

C21H20F3N3O6S2 — CID 69188275

IUPAC4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C21H20F3N3O6S2/c22-21(23,24)16-7-4-8-17-19(16)18(13-27(17)35(32,33)15-5-2-1-3-6-15)34(30,31)25-14-9-11-26(12-10-14)20(28)29/h1-8,13-14,25H,9-12H2,(H,28,29)
InChIKeyBRFKHXQBSMAQBR-UHFFFAOYSA-N
MW531.53 g/mol
LogP3.32
Rot. Bonds5

About 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid

4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 69188275) has the molecular formula C21H20F3N3O6S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
PubChem CID69188275
Molecular FormulaC21H20F3N3O6S2
Molecular Weight531.53 g/mol
Exact Mass531.07
IUPAC Name4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C21H20F3N3O6S2/c22-21(23,24)16-7-4-8-17-19(16)18(13-27(17)35(32,33)15-5-2-1-3-6-15)34(30,31)25-14-9-11-26(12-10-14)20(28)29/h1-8,13-14,25H,9-12H2,(H,28,29)
InChIKeyBRFKHXQBSMAQBR-UHFFFAOYSA-N
XLogP3.32
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid (CID 69188275) is 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid is O=C(O)N1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is BRFKHXQBSMAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O6S2/c22-21(23,24)16-7-4-8-17-19(16)18(13-27(17)35(32,33)15-5-2-1-3-6-15)34(30,31)25-14-9-11-26(12-10-14)20(28)29/h1-8,13-14,25H,9-12H2,(H,28,29).
What are the key properties of 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid?
4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 531.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69188275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).