1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H27ClN8O3S — CID 134541479

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134541479) has the molecular formula C21H27ClN8O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134541479
• Molecular Formula: C21H27ClN8O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COC(c1ncc(Cl)cn1)C(C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CCC1
• InChI: InChI=1S/C21H27ClN8O3S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(31,32)29-20-28-27-19(30(20)21(2)8-5-9-21)16-14-6-4-7-15(14)25-26-16/h10-12,17H,4-9H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: RSJGWUNKTPHNII-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134541479) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COC(c1ncc(Cl)cn1)C(C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CCC1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is RSJGWUNKTPHNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN8O3S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(31,32)29-20-28-27-19(30(20)21(2)8-5-9-21)16-14-6-4-7-15(14)25-26-16/h10-12,17H,4-9H2,1-3H3,(H,25,26)(H,28,29).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 507.02 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).