2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C21H20N6O4S2 — CID 22110231

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc2nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1
InChIInChI=1S/C21H20N6O4S2/c1-13(32-21-25-17-9-6-15(31-2)12-18(17)26-21)19(28)24-14-4-7-16(8-5-14)33(29,30)27-20-22-10-3-11-23-20/h3-13H,1-2H3,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyXZBHDQDPPUYLNX-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.28
Rot. Bonds8

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 22110231) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID22110231
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc2nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1
InChIInChI=1S/C21H20N6O4S2/c1-13(32-21-25-17-9-6-15(31-2)12-18(17)26-21)19(28)24-14-4-7-16(8-5-14)33(29,30)27-20-22-10-3-11-23-20/h3-13H,1-2H3,(H,24,28)(H,25,26)(H,22,23,27)
InChIKeyXZBHDQDPPUYLNX-UHFFFAOYSA-N
XLogP3.28
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 22110231) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is COc1ccc2nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is XZBHDQDPPUYLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c1-13(32-21-25-17-9-6-15(31-2)12-18(17)26-21)19(28)24-14-4-7-16(8-5-14)33(29,30)27-20-22-10-3-11-23-20/h3-13H,1-2H3,(H,24,28)(H,25,26)(H,22,23,27).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 484.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 22110231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).