4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C21H22F3N2O4S- — CID 154079643

IUPAC4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1ccc(S(=O)(=O)NC2CCN(C(=O)[O-])CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-13-4-3-5-14(2)19(13)15-6-7-18(17(12-15)21(22,23)24)31(29,30)25-16-8-10-26(11-9-16)20(27)28/h3-7,12,16,25H,8-11H2,1-2H3,(H,27,28)/p-1
InChIKeyKLDIWQAGCRQDPO-UHFFFAOYSA-M
MW455.48 g/mol
LogP3.08
Rot. Bonds4

About 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 154079643) has the molecular formula C21H22F3N2O4S- and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID154079643
Molecular FormulaC21H22F3N2O4S-
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1ccc(S(=O)(=O)NC2CCN(C(=O)[O-])CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O4S/c1-13-4-3-5-14(2)19(13)15-6-7-18(17(12-15)21(22,23)24)31(29,30)25-16-8-10-26(11-9-16)20(27)28/h3-7,12,16,25H,8-11H2,1-2H3,(H,27,28)/p-1
InChIKeyKLDIWQAGCRQDPO-UHFFFAOYSA-M
XLogP3.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 154079643) is 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1cccc(C)c1-c1ccc(S(=O)(=O)NC2CCN(C(=O)[O-])CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is KLDIWQAGCRQDPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23F3N2O4S/c1-13-4-3-5-14(2)19(13)15-6-7-18(17(12-15)21(22,23)24)31(29,30)25-16-8-10-26(11-9-16)20(27)28/h3-7,12,16,25H,8-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 154079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).