methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate

C23H25F3N2O4S — CID 25235371

IUPACmethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N2O4S/c1-32-22(29)20-7-2-3-8-21(20)27-13-11-18(12-14-27)28(17-9-10-17)33(30,31)19-6-4-5-16(15-19)23(24,25)26/h2-8,15,17-18H,9-14H2,1H3
InChIKeySHBLOGLILGHRQQ-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.31
Rot. Bonds6

About methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate

methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate (PubChem CID 25235371) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
PubChem CID25235371
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Namemethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N2O4S/c1-32-22(29)20-7-2-3-8-21(20)27-13-11-18(12-14-27)28(17-9-10-17)33(30,31)19-6-4-5-16(15-19)23(24,25)26/h2-8,15,17-18H,9-14H2,1H3
InChIKeySHBLOGLILGHRQQ-UHFFFAOYSA-N
XLogP4.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate (CID 25235371) is methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate is COC(=O)c1ccccc1N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate?
The InChIKey is SHBLOGLILGHRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-32-22(29)20-7-2-3-8-21(20)27-13-11-18(12-14-27)28(17-9-10-17)33(30,31)19-6-4-5-16(15-19)23(24,25)26/h2-8,15,17-18H,9-14H2,1H3.
What are the key properties of methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate?
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate has a molecular weight of 482.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate is sourced from PubChem (CID 25235371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).