4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid

C25H23F3N2O6S2 — CID 46229577

IUPAC4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H23F3N2O6S2/c26-25(27,28)22-11-10-21(37(33,34)20-4-2-1-3-5-20)16-23(22)38(35,36)29-18-12-14-30(15-13-18)19-8-6-17(7-9-19)24(31)32/h1-11,16,18,29H,12-15H2,(H,31,32)
InChIKeyORINJDXPCRWIDA-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.18
Rot. Bonds7

About 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid

4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid (PubChem CID 46229577) has the molecular formula C25H23F3N2O6S2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid
PubChem CID46229577
Molecular FormulaC25H23F3N2O6S2
Molecular Weight568.60 g/mol
Exact Mass568.09
IUPAC Name4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H23F3N2O6S2/c26-25(27,28)22-11-10-21(37(33,34)20-4-2-1-3-5-20)16-23(22)38(35,36)29-18-12-14-30(15-13-18)19-8-6-17(7-9-19)24(31)32/h1-11,16,18,29H,12-15H2,(H,31,32)
InChIKeyORINJDXPCRWIDA-UHFFFAOYSA-N
XLogP4.18
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid (CID 46229577) is 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid?
The InChIKey is ORINJDXPCRWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O6S2/c26-25(27,28)22-11-10-21(37(33,34)20-4-2-1-3-5-20)16-23(22)38(35,36)29-18-12-14-30(15-13-18)19-8-6-17(7-9-19)24(31)32/h1-11,16,18,29H,12-15H2,(H,31,32).
What are the key properties of 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid?
4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 46229577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).