N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane

C25H36N4O3S2 — CID 159970171

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane (PubChem CID 159970171) has the molecular formula C25H36N4O3S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
• PubChem CID: 159970171
• Molecular Formula: C25H36N4O3S2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
• SMILES: C.CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
• InChI: InChI=1S/C24H32N4O3S2.CH4/c1-16(2)14-28(15-22(29)20(25)12-17-6-4-3-5-7-17)33(30,31)19-10-11-21-23(13-19)32-24(27-21)26-18-8-9-18;/h3-7,10-11,13,16,18,20,22,29H,8-9,12,14-15,25H2,1-2H3,(H,26,27);1H4/t20-,22+;/m0./s1
• InChIKey: OELDEISIUMFWOB-IKGOIYPNSA-N
• XLogP: 4.08
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane?

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane (CID 159970171) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane.

What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane?

The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane is C.CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1.

What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane?

The InChIKey is OELDEISIUMFWOB-IKGOIYPNSA-N. The full InChI is InChI=1S/C24H32N4O3S2.CH4/c1-16(2)14-28(15-22(29)20(25)12-17-6-4-3-5-7-17)33(30,31)19-10-11-21-23(13-19)32-24(27-21)26-18-8-9-18;/h3-7,10-11,13,16,18,20,22,29H,8-9,12,14-15,25H2,1-2H3,(H,26,27);1H4/t20-,22+;/m0./s1.

What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane?

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane has a molecular weight of 504.72 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane is sourced from PubChem (CID 159970171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).