1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H28ClN7O4S — CID 134522560

About 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522560) has the molecular formula C22H28ClN7O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134522560
• Molecular Formula: C22H28ClN7O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C2CCCCC2)n1
• InChI: InChI=1S/C22H28ClN7O4S/c1-14(19(34-3)20-24-12-15(23)13-25-20)35(31,32)29-22-28-27-21(17-10-7-11-18(26-17)33-2)30(22)16-8-5-4-6-9-16/h7,10-14,16,19H,4-6,8-9H2,1-3H3,(H,28,29)
• InChIKey: OYZSSYIPHNCMDH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522560) is 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C2CCCCC2)n1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is OYZSSYIPHNCMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O4S/c1-14(19(34-3)20-24-12-15(23)13-25-20)35(31,32)29-22-28-27-21(17-10-7-11-18(26-17)33-2)30(22)16-8-5-4-6-9-16/h7,10-14,16,19H,4-6,8-9H2,1-3H3,(H,28,29).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 522.03 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).