N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide

C23H36F3N3O4S — CID 69283181

IUPACN-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
SMILESCN(C)CCN(C)C(=O)C(C)(C)OC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H36F3N3O4S/c1-22(2,21(30)28(5)16-15-27(3)4)33-19-11-9-18(10-12-19)29(6)34(31,32)20-13-7-17(8-14-20)23(24,25)26/h7-8,13-14,18-19H,9-12,15-16H2,1-6H3
InChIKeyKWERLUJJKFHRPD-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.45
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide

N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide (PubChem CID 69283181) has the molecular formula C23H36F3N3O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
PubChem CID69283181
Molecular FormulaC23H36F3N3O4S
Molecular Weight507.62 g/mol
Exact Mass507.24
IUPAC NameN-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
SMILESCN(C)CCN(C)C(=O)C(C)(C)OC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H36F3N3O4S/c1-22(2,21(30)28(5)16-15-27(3)4)33-19-11-9-18(10-12-19)29(6)34(31,32)20-13-7-17(8-14-20)23(24,25)26/h7-8,13-14,18-19H,9-12,15-16H2,1-6H3
InChIKeyKWERLUJJKFHRPD-UHFFFAOYSA-N
XLogP3.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide (CID 69283181) is N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide is CN(C)CCN(C)C(=O)C(C)(C)OC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
The InChIKey is KWERLUJJKFHRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3N3O4S/c1-22(2,21(30)28(5)16-15-27(3)4)33-19-11-9-18(10-12-19)29(6)34(31,32)20-13-7-17(8-14-20)23(24,25)26/h7-8,13-14,18-19H,9-12,15-16H2,1-6H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide?
N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide has a molecular weight of 507.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N,2-dimethyl-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide is sourced from PubChem (CID 69283181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).