N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate

C78H98F5N21O12S5 — CID 159267045

IUPACN-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate
SMILESCCN(CC(Cc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Cc1ncc(C2=NN=NC2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Nc1ncc(C#N)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCOS(=O)(=O)C(F)(F)F.CCS(=O)(=O)NCC(Nc1ncc(C#N)cn1)c1ccc(C)cc1
InChIInChI=1S/C21H25F2N5O3S.C20H26N6O2S.C18H23N5O2S.C16H19N5O2S.C3H5F3O3S/c1-4-28(32(29,30)5-2)13-16(15-8-6-14(3)7-9-15)10-18-24-11-17(12-25-18)20-26-27-21(31-20)19(22)23;1-4-26(29(27,28)5-2)14-17(16-8-6-15(3)7-9-16)10-20-21-11-18(12-22-20)19-13-23-25-24-19;1-4-23(26(24,25)5-2)13-17(16-8-6-14(3)7-9-16)22-18-20-11-15(10-19)12-21-18;1-3-24(22,23)20-11-15(14-6-4-12(2)5-7-14)21-16-18-9-13(8-17)10-19-16;1-2-9-10(7,8)3(4,5)6/h6-9,11-12,16,19H,4-5,10,13H2,1-3H3;6-9,11-12,17H,4-5,10,13-14H2,1-3H3;6-9,11-12,17H,4-5,13H2,1-3H3,(H,20,21,22);4-7,9-10,15,20H,3,11H2,1-2H3,(H,18,19,21);2H2,1H3
InChIKeyKXFWVHQIOBWDRV-UHFFFAOYSA-N
MW1777.10 g/mol
LogP11.83
Rot. Bonds36

About N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate

N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate (PubChem CID 159267045) has the molecular formula C78H98F5N21O12S5 and a molecular weight of 1777.10 g/mol. Its IUPAC name is N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate
PubChem CID159267045
Molecular FormulaC78H98F5N21O12S5
Molecular Weight1777.10 g/mol
Exact Mass1775.62
IUPAC NameN-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate
SMILESCCN(CC(Cc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Cc1ncc(C2=NN=NC2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Nc1ncc(C#N)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCOS(=O)(=O)C(F)(F)F.CCS(=O)(=O)NCC(Nc1ncc(C#N)cn1)c1ccc(C)cc1
InChIInChI=1S/C21H25F2N5O3S.C20H26N6O2S.C18H23N5O2S.C16H19N5O2S.C3H5F3O3S/c1-4-28(32(29,30)5-2)13-16(15-8-6-14(3)7-9-15)10-18-24-11-17(12-25-18)20-26-27-21(31-20)19(22)23;1-4-26(29(27,28)5-2)14-17(16-8-6-15(3)7-9-16)10-20-21-11-18(12-22-20)19-13-23-25-24-19;1-4-23(26(24,25)5-2)13-17(16-8-6-14(3)7-9-16)22-18-20-11-15(10-19)12-21-18;1-3-24(22,23)20-11-15(14-6-4-12(2)5-7-14)21-16-18-9-13(8-17)10-19-16;1-2-9-10(7,8)3(4,5)6/h6-9,11-12,16,19H,4-5,10,13H2,1-3H3;6-9,11-12,17H,4-5,10,13-14H2,1-3H3;6-9,11-12,17H,4-5,13H2,1-3H3,(H,20,21,22);4-7,9-10,15,20H,3,11H2,1-2H3,(H,18,19,21);2H2,1H3
InChIKeyKXFWVHQIOBWDRV-UHFFFAOYSA-N
XLogP11.83
TPSA452.44 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.10
LogP ≤ 511.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate?
The IUPAC name of N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate (CID 159267045) is N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate.
What is the SMILES notation for N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate?
The canonical SMILES for N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate is CCN(CC(Cc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Cc1ncc(C2=NN=NC2)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCN(CC(Nc1ncc(C#N)cn1)c1ccc(C)cc1)S(=O)(=O)CC.CCOS(=O)(=O)C(F)(F)F.CCS(=O)(=O)NCC(Nc1ncc(C#N)cn1)c1ccc(C)cc1.
What is the InChIKey of N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate?
The InChIKey is KXFWVHQIOBWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3S.C20H26N6O2S.C18H23N5O2S.C16H19N5O2S.C3H5F3O3S/c1-4-28(32(29,30)5-2)13-16(15-8-6-14(3)7-9-15)10-18-24-11-17(12-25-18)20-26-27-21(31-20)19(22)23;1-4-26(29(27,28)5-2)14-17(16-8-6-15(3)7-9-16)10-20-21-11-18(12-22-20)19-13-23-25-24-19;1-4-23(26(24,25)5-2)13-17(16-8-6-14(3)7-9-16)22-18-20-11-15(10-19)12-21-18;1-3-24(22,23)20-11-15(14-6-4-12(2)5-7-14)21-16-18-9-13(8-17)10-19-16;1-2-9-10(7,8)3(4,5)6/h6-9,11-12,16,19H,4-5,10,13H2,1-3H3;6-9,11-12,17H,4-5,10,13-14H2,1-3H3;6-9,11-12,17H,4-5,13H2,1-3H3,(H,20,21,22);4-7,9-10,15,20H,3,11H2,1-2H3,(H,18,19,21);2H2,1H3.
What are the key properties of N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate?
N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate has a molecular weight of 1777.10 g/mol, XLogP of 11.83, 36 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]ethanesulfonamide;N-[2-[(5-cyanopyrimidin-2-yl)amino]-2-(4-methylphenyl)ethyl]-N-ethylethanesulfonamide;N-[3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]-2-(4-methylphenyl)propyl]-N-ethylethanesulfonamide;N-ethyl-N-[2-(4-methylphenyl)-3-[5-(4H-triazol-5-yl)pyrimidin-2-yl]propyl]ethanesulfonamide;ethyl trifluoromethanesulfonate is sourced from PubChem (CID 159267045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).