(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H21ClF2N6O3S — CID 134532186

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(C2CCC2)n1-c1c(F)cccc1F
InChIInChI=1S/C20H21ClF2N6O3S/c1-11(17(32-2)18-24-9-13(21)10-25-18)33(30,31)28-20-27-26-19(12-5-3-6-12)29(20)16-14(22)7-4-8-15(16)23/h4,7-12,17H,3,5-6H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
InChIKeyWGMPCPIVYWOKGF-GTNSWQLSSA-N
MW498.94 g/mol
LogP3.77
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134532186) has the molecular formula C20H21ClF2N6O3S and a molecular weight of 498.94 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134532186
Molecular FormulaC20H21ClF2N6O3S
Molecular Weight498.94 g/mol
Exact Mass498.11
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(C2CCC2)n1-c1c(F)cccc1F
InChIInChI=1S/C20H21ClF2N6O3S/c1-11(17(32-2)18-24-9-13(21)10-25-18)33(30,31)28-20-27-26-19(12-5-3-6-12)29(20)16-14(22)7-4-8-15(16)23/h4,7-12,17H,3,5-6H2,1-2H3,(H,27,28)/t11-,17-/m0/s1
InChIKeyWGMPCPIVYWOKGF-GTNSWQLSSA-N
XLogP3.77
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

US10058550, Example 788.0
CID 122702231
US10058550, Example 677.0
CID 122701758
US10058550, Example 826.0
CID 122701907
US10058550, Example 796.0
CID 122702078
US10221162, Example 826.0
CID 122702171
US9845310, Example 737.0
CID 122702609
US9845310, Example 794.0
CID 126560706
US10150760, Example 19.0
CID 132086408
US10150760, Example 25.0
CID 132086537
US10150760, Example 22.0
CID 132086607
US10150760, Example 244.0
CID 132086614
US10150760, Example 26.0
CID 132086698

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134532186) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(C2CCC2)n1-c1c(F)cccc1F.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is WGMPCPIVYWOKGF-GTNSWQLSSA-N. The full InChI is InChI=1S/C20H21ClF2N6O3S/c1-11(17(32-2)18-24-9-13(21)10-25-18)33(30,31)28-20-27-26-19(12-5-3-6-12)29(20)16-14(22)7-4-8-15(16)23/h4,7-12,17H,3,5-6H2,1-2H3,(H,27,28)/t11-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 498.94 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134532186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).