(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide

C21H32FN5O3S2 — CID 55937747

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide (PubChem CID 55937747) has the molecular formula C21H32FN5O3S2 and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide
• PubChem CID: 55937747
• Molecular Formula: C21H32FN5O3S2
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.19
• IUPAC Name: (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide
• SMILES: CSc1nnc(CCCNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)n1CC(C)C
• InChI: InChI=1S/C21H32FN5O3S2/c1-14(2)13-27-18(24-25-21(27)31-5)11-8-12-23-20(28)19(15(3)4)26-32(29,30)17-10-7-6-9-16(17)22/h6-7,9-10,14-15,19,26H,8,11-13H2,1-5H3,(H,23,28)/t19-/m0/s1
• InChIKey: VGRROCHITYXXHA-IBGZPJMESA-N
• XLogP: 2.85
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	2.85
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 (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide?

The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide (CID 55937747) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide.

What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide?

The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide is CSc1nnc(CCCNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)n1CC(C)C.

What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide?

The InChIKey is VGRROCHITYXXHA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32FN5O3S2/c1-14(2)13-27-18(24-25-21(27)31-5)11-8-12-23-20(28)19(15(3)4)26-32(29,30)17-10-7-6-9-16(17)22/h6-7,9-10,14-15,19,26H,8,11-13H2,1-5H3,(H,23,28)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide?

(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide has a molecular weight of 485.65 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide is sourced from PubChem (CID 55937747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).