(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

C22H31ClN8O6S — CID 139517410

About (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

(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 (PubChem CID 139517410) has the molecular formula C22H31ClN8O6S and a molecular weight of 571.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 139517410
• Molecular Formula: C22H31ClN8O6S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.18
• IUPAC Name: (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
• SMILES: C=N/C(=N\C=C(/C)Cl)[C@@H](OC)[C@H](C)S(=O)(=O)Nc1nnc(C2CC(CO)C2)n1-c1c(OC)ncnc1OC
• InChI: InChI=1S/C22H31ClN8O6S/c1-12(23)9-25-18(24-3)17(35-4)13(2)38(33,34)30-22-29-28-19(15-7-14(8-15)10-32)31(22)16-20(36-5)26-11-27-21(16)37-6/h9,11,13-15,17,32H,3,7-8,10H2,1-2,4-6H3,(H,29,30)/b12-9+,25-18-/t13-,14?,15?,17-/m0/s1
• InChIKey: XQPBMSUCNHRTIE-ATVFAMSOSA-N
• XLogP: 1.90
• TPSA: 175.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=N/C(=N\C=C(/C)Cl)[C@@H](OC)[C@H](C)S(=O)(=O)Nc1nnc(C2CC(CO)C2)n1-c1c(OC)ncnc1OC.

What is the InChIKey of (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?

The InChIKey is XQPBMSUCNHRTIE-ATVFAMSOSA-N. The full InChI is InChI=1S/C22H31ClN8O6S/c1-12(23)9-25-18(24-3)17(35-4)13(2)38(33,34)30-22-29-28-19(15-7-14(8-15)10-32)31(22)16-20(36-5)26-11-27-21(16)37-6/h9,11,13-15,17,32H,3,7-8,10H2,1-2,4-6H3,(H,29,30)/b12-9+,25-18-/t13-,14?,15?,17-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 571.06 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 139517410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).