1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C24H29ClN8O4S — CID 134523357

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523357) has the molecular formula C24H29ClN8O4S and a molecular weight of 561.07 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134523357
• Molecular Formula: C24H29ClN8O4S
• Molecular Weight: 561.07 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COCC1(n2c(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)nnc2-c2cccc3nn(C)cc23)CCC1
• InChI: InChI=1S/C24H29ClN8O4S/c1-15(20(37-4)21-26-11-16(25)12-27-21)38(34,35)31-23-29-28-22(33(23)24(14-36-3)9-6-10-24)17-7-5-8-19-18(17)13-32(2)30-19/h5,7-8,11-13,15,20H,6,9-10,14H2,1-4H3,(H,29,31)
• InChIKey: WNACEBCNNCFKNT-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 138.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.07
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523357) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-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-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COCC1(n2c(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)nnc2-c2cccc3nn(C)cc23)CCC1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is WNACEBCNNCFKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O4S/c1-15(20(37-4)21-26-11-16(25)12-27-21)38(34,35)31-23-29-28-22(33(23)24(14-36-3)9-6-10-24)17-7-5-8-19-18(17)13-32(2)30-19/h5,7-8,11-13,15,20H,6,9-10,14H2,1-4H3,(H,29,31).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 561.07 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(2-methylindazol-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).