(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide

C29H35F3N6O6S — CID 139505954

IUPAC(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
SMILESC=N/C(=N\C=C(C)C)[C@@H](OC)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc([C@](C)(O)C(F)(F)F)c2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C29H35F3N6O6S/c1-17(2)16-34-25(33-5)24(44-8)18(3)45(40,41)37-27-36-35-26(38(27)23-21(42-6)13-10-14-22(23)43-7)19-11-9-12-20(15-19)28(4,39)29(30,31)32/h9-16,18,24,39H,5H2,1-4,6-8H3,(H,36,37)/b34-25-/t18-,24-,28-/m0/s1
InChIKeyAADZOORGRVRVRF-QSICAWDESA-N
MW652.70 g/mol
LogP4.89
Rot. Bonds12

About (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide

(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide (PubChem CID 139505954) has the molecular formula C29H35F3N6O6S and a molecular weight of 652.70 g/mol. Its IUPAC name is (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide.

Molecular Properties

Compound Name(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
PubChem CID139505954
Molecular FormulaC29H35F3N6O6S
Molecular Weight652.70 g/mol
Exact Mass652.23
IUPAC Name(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
SMILESC=N/C(=N\C=C(C)C)[C@@H](OC)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc([C@](C)(O)C(F)(F)F)c2)n1-c1c(OC)cccc1OC
InChIInChI=1S/C29H35F3N6O6S/c1-17(2)16-34-25(33-5)24(44-8)18(3)45(40,41)37-27-36-35-26(38(27)23-21(42-6)13-10-14-22(23)43-7)19-11-9-12-20(15-19)28(4,39)29(30,31)32/h9-16,18,24,39H,5H2,1-4,6-8H3,(H,36,37)/b34-25-/t18-,24-,28-/m0/s1
InChIKeyAADZOORGRVRVRF-QSICAWDESA-N
XLogP4.89
TPSA149.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide
CID 126590688
(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-N'-(2-methylprop-1-enyl)-2-propan-2-yloxybutanimidamide
CID 126590703
(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfamoyl]-2-ethoxy-N-methylidenebutanimidamide
CID 126592675
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-[(E)-2-fluoroprop-1-enyl]imino-3-hydroxyhex-5-ene-2-sulfonamide
CID 139472845
(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methyl-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide
CID 138751903
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
(2R,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(hydroxymethyl)cyclobutyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidenebutanimidamide
CID 139517410
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 140771476
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134543815

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?
The IUPAC name of (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide (CID 139505954) is (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide.
What is the SMILES notation for (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?
The canonical SMILES for (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide is C=N/C(=N\C=C(C)C)[C@@H](OC)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc([C@](C)(O)C(F)(F)F)c2)n1-c1c(OC)cccc1OC.
What is the InChIKey of (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?
The InChIKey is AADZOORGRVRVRF-QSICAWDESA-N. The full InChI is InChI=1S/C29H35F3N6O6S/c1-17(2)16-34-25(33-5)24(44-8)18(3)45(40,41)37-27-36-35-26(38(27)23-21(42-6)13-10-14-22(23)43-7)19-11-9-12-20(15-19)28(4,39)29(30,31)32/h9-16,18,24,39H,5H2,1-4,6-8H3,(H,36,37)/b34-25-/t18-,24-,28-/m0/s1.
What are the key properties of (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide?
(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide has a molecular weight of 652.70 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[3-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-1,2,4-triazol-3-yl]sulfamoyl]-2-methoxy-N-methylidene-N'-(2-methylprop-1-enyl)butanimidamide is sourced from PubChem (CID 139505954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).