3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

C19H18ClF3N2O6S2 — CID 69165619

IUPAC3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C19H18ClF3N2O6S2/c20-16-5-4-13(19(21,22)23)11-17(16)32(28,29)24-14-6-8-25(9-7-14)33(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27)
InChIKeyWWNCWTCAZREBOR-UHFFFAOYSA-N
MW526.94 g/mol
LogP3.19
Rot. Bonds6

About 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 69165619) has the molecular formula C19H18ClF3N2O6S2 and a molecular weight of 526.94 g/mol. Its IUPAC name is 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID69165619
Molecular FormulaC19H18ClF3N2O6S2
Molecular Weight526.94 g/mol
Exact Mass526.02
IUPAC Name3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C19H18ClF3N2O6S2/c20-16-5-4-13(19(21,22)23)11-17(16)32(28,29)24-14-6-8-25(9-7-14)33(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27)
InChIKeyWWNCWTCAZREBOR-UHFFFAOYSA-N
XLogP3.19
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.94
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 69165619) is 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1.
What is the InChIKey of 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is WWNCWTCAZREBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O6S2/c20-16-5-4-13(19(21,22)23)11-17(16)32(28,29)24-14-6-8-25(9-7-14)33(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27).
What are the key properties of 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 526.94 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 69165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).