(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C20H23N7O3S2 — CID 25407280

About (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25407280) has the molecular formula C20H23N7O3S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 25407280
• Molecular Formula: C20H23N7O3S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.13
• IUPAC Name: (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1C1CC1
• InChI: InChI=1S/C20H23N7O3S2/c1-3-27-17(14-5-6-14)24-25-20(27)31-13(2)18(28)23-15-7-9-16(10-8-15)32(29,30)26-19-21-11-4-12-22-19/h4,7-14H,3,5-6H2,1-2H3,(H,23,28)(H,21,22,26)/t13-/m1/s1
• InChIKey: VECIZRRFKRHBMZ-CYBMUJFWSA-N
• XLogP: 2.89
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The IUPAC name of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 25407280) is (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

What is the SMILES notation for (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The canonical SMILES for (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1C1CC1.

What is the InChIKey of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

The InChIKey is VECIZRRFKRHBMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N7O3S2/c1-3-27-17(14-5-6-14)24-25-20(27)31-13(2)18(28)23-15-7-9-16(10-8-15)32(29,30)26-19-21-11-4-12-22-19/h4,7-14H,3,5-6H2,1-2H3,(H,23,28)(H,21,22,26)/t13-/m1/s1.

What are the key properties of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 473.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25407280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).