2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

C26H31F2N3O4S2 — CID 159909745

About 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 159909745) has the molecular formula C26H31F2N3O4S2 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 159909745
• Molecular Formula: C26H31F2N3O4S2
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: CC(C)CN(C[C@@H](O)[C@@H](CC=O)Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C26H31F2N3O4S2/c1-16(2)14-31(15-24(33)18(7-8-32)9-17-10-19(27)12-20(28)11-17)37(34,35)22-5-6-23-25(13-22)36-26(30-23)29-21-3-4-21/h5-6,8,10-13,16,18,21,24,33H,3-4,7,9,14-15H2,1-2H3,(H,29,30)/t18-,24+/m0/s1
• InChIKey: UZOBIEGTVJLKIH-MHECFPHRSA-N
• XLogP: 4.60
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 159909745) is 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is CC(C)CN(C[C@@H](O)[C@@H](CC=O)Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is UZOBIEGTVJLKIH-MHECFPHRSA-N. The full InChI is InChI=1S/C26H31F2N3O4S2/c1-16(2)14-31(15-24(33)18(7-8-32)9-17-10-19(27)12-20(28)11-17)37(34,35)22-5-6-23-25(13-22)36-26(30-23)29-21-3-4-21/h5-6,8,10-13,16,18,21,24,33H,3-4,7,9,14-15H2,1-2H3,(H,29,30)/t18-,24+/m0/s1.

What are the key properties of 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 551.68 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 159909745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).