N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide

C22H31FN4O5S — CID 155370263

About N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide

N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 155370263) has the molecular formula C22H31FN4O5S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
• PubChem CID: 155370263
• Molecular Formula: C22H31FN4O5S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.20
• IUPAC Name: N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
• SMILES: Cn1c(=O)[nH]c(=O)n1CCCCCS(=O)(=O)N[C@@H](c1ccc(F)c(OCC2CC2)c1)C1CC1
• InChI: InChI=1S/C22H31FN4O5S/c1-26-21(28)24-22(29)27(26)11-3-2-4-12-33(30,31)25-20(16-7-8-16)17-9-10-18(23)19(13-17)32-14-15-5-6-15/h9-10,13,15-16,20,25H,2-8,11-12,14H2,1H3,(H,24,28,29)/t20-/m1/s1
• InChIKey: AIPLWCRZBFRFQZ-HXUWFJFHSA-N
• XLogP: 2.04
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The IUPAC name of N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide (CID 155370263) is N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide.

What is the SMILES notation for N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The canonical SMILES for N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide is Cn1c(=O)[nH]c(=O)n1CCCCCS(=O)(=O)N[C@@H](c1ccc(F)c(OCC2CC2)c1)C1CC1.

What is the InChIKey of N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

The InChIKey is AIPLWCRZBFRFQZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31FN4O5S/c1-26-21(28)24-22(29)27(26)11-3-2-4-12-33(30,31)25-20(16-7-8-16)17-9-10-18(23)19(13-17)32-14-15-5-6-15/h9-10,13,15-16,20,25H,2-8,11-12,14H2,1H3,(H,24,28,29)/t20-/m1/s1.

What are the key properties of N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide?

N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 482.58 g/mol, XLogP of 2.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155370263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).