1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea

C43H53FN10O11S3 — CID 157254476

IUPAC1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea
SMILESCOc1cccc(OC)c1NC(=NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1)NNC(=O)c1cccc(F)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C25H29FN6O6S.C18H24N4O5S2/c1-15-13-27-23(28-14-15)22(38-5)16(2)39(34,35)32-25(29-21-19(36-3)10-7-11-20(21)37-4)31-30-24(33)17-8-6-9-18(26)12-17;1-11-9-19-17(20-10-11)16(27-5)12(2)29(23,24)22-18(28)21-15-13(25-3)7-6-8-14(15)26-4/h6-14,16,22H,1-5H3,(H,30,33)(H2,29,31,32);6-10,12,16H,1-5H3,(H2,21,22,28)/t16-,22-;12-,16-/m00/s1
InChIKeyAWSNMAPZDCLPLG-VIHITMRQSA-N
MW1001.15 g/mol
LogP4.94
Rot. Bonds17

About 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea

1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea (PubChem CID 157254476) has the molecular formula C43H53FN10O11S3 and a molecular weight of 1001.15 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea
PubChem CID157254476
Molecular FormulaC43H53FN10O11S3
Molecular Weight1001.15 g/mol
Exact Mass1000.30
IUPAC Name1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea
SMILESCOc1cccc(OC)c1NC(=NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1)NNC(=O)c1cccc(F)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C25H29FN6O6S.C18H24N4O5S2/c1-15-13-27-23(28-14-15)22(38-5)16(2)39(34,35)32-25(29-21-19(36-3)10-7-11-20(21)37-4)31-30-24(33)17-8-6-9-18(26)12-17;1-11-9-19-17(20-10-11)16(27-5)12(2)29(23,24)22-18(28)21-15-13(25-3)7-6-8-14(15)26-4/h6-14,16,22H,1-5H3,(H,30,33)(H2,29,31,32);6-10,12,16H,1-5H3,(H2,21,22,28)/t16-,22-;12-,16-/m00/s1
InChIKeyAWSNMAPZDCLPLG-VIHITMRQSA-N
XLogP4.94
TPSA264.80 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.15
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea with MolForge

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Related Compounds

1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
CID 122701686
1-(2,6-dimethoxyphenyl)-2-[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonyl-3-[[(3R)-oxolane-3-carbonyl]amino]guanidine
CID 160889713
2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine
CID 159672691
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
1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
CID 139548469
(1R,2S)-N-[4-(2-hydroxy-6-methoxyphenyl)-5-(4-methylcyclohexa-1,3-dien-5-yn-1-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 139505598
1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine
CID 154501307
N-(3,4-dimethoxyphenyl)sulfonyl-3-fluorobenzamide
CID 75401968
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 140771229
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
N-[5-(2,5-dimethoxyphenyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522785
3-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212297

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea (CID 157254476) is 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea is COc1cccc(OC)c1NC(=NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1)NNC(=O)c1cccc(F)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea?
The InChIKey is AWSNMAPZDCLPLG-VIHITMRQSA-N. The full InChI is InChI=1S/C25H29FN6O6S.C18H24N4O5S2/c1-15-13-27-23(28-14-15)22(38-5)16(2)39(34,35)32-25(29-21-19(36-3)10-7-11-20(21)37-4)31-30-24(33)17-8-6-9-18(26)12-17;1-11-9-19-17(20-10-11)16(27-5)12(2)29(23,24)22-18(28)21-15-13(25-3)7-6-8-14(15)26-4/h6-14,16,22H,1-5H3,(H,30,33)(H2,29,31,32);6-10,12,16H,1-5H3,(H2,21,22,28)/t16-,22-;12-,16-/m00/s1.
What are the key properties of 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea?
1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea has a molecular weight of 1001.15 g/mol, XLogP of 4.94, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea is sourced from PubChem (CID 157254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).