methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

C22H25F3N2O6S2 — CID 58718491

IUPACmethyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(S(C)(=O)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N2O6S2/c1-33-21(28)17-7-5-16(6-8-17)14-27(19-4-3-13-26(15-19)34(2,29)30)35(31,32)20-11-9-18(10-12-20)22(23,24)25/h5-12,19H,3-4,13-15H2,1-2H3
InChIKeyCHGBKAGKSXNNLC-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate

methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (PubChem CID 58718491) has the molecular formula C22H25F3N2O6S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
PubChem CID58718491
Molecular FormulaC22H25F3N2O6S2
Molecular Weight534.58 g/mol
Exact Mass534.11
IUPAC Namemethyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C2CCCN(S(C)(=O)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N2O6S2/c1-33-21(28)17-7-5-16(6-8-17)14-27(19-4-3-13-26(15-19)34(2,29)30)35(31,32)20-11-9-18(10-12-20)22(23,24)25/h5-12,19H,3-4,13-15H2,1-2H3
InChIKeyCHGBKAGKSXNNLC-UHFFFAOYSA-N
XLogP3.11
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate (CID 58718491) is methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C2CCCN(S(C)(=O)=O)C2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
The InChIKey is CHGBKAGKSXNNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S2/c1-33-21(28)17-7-5-16(6-8-17)14-27(19-4-3-13-26(15-19)34(2,29)30)35(31,32)20-11-9-18(10-12-20)22(23,24)25/h5-12,19H,3-4,13-15H2,1-2H3.
What are the key properties of methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate?
methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate has a molecular weight of 534.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1-methylsulfonylpiperidin-3-yl)-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 58718491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).