N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C26H31N5O4S — CID 58635669

About N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 58635669) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
• PubChem CID: 58635669
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
• SMILES: CC(C)(N)[C@H](O)N[C@H](COCc1ccccc1)c1nc2ccc(NS(=O)(=O)c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C26H31N5O4S/c1-26(2,27)25(32)30-23(17-35-16-18-9-5-3-6-10-18)24-28-21-14-13-19(15-22(21)29-24)31-36(33,34)20-11-7-4-8-12-20/h3-15,23,25,30-32H,16-17,27H2,1-2H3,(H,28,29)/t23-,25+/m1/s1
• InChIKey: PEDYYGZXOPRUBW-NOZRDPDXSA-N
• XLogP: 3.27
• TPSA: 142.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?

The IUPAC name of N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 58635669) is N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

What is the SMILES notation for N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?

The canonical SMILES for N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is CC(C)(N)[C@H](O)N[C@H](COCc1ccccc1)c1nc2ccc(NS(=O)(=O)c3ccccc3)cc2[nH]1.

What is the InChIKey of N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?

The InChIKey is PEDYYGZXOPRUBW-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-26(2,27)25(32)30-23(17-35-16-18-9-5-3-6-10-18)24-28-21-14-13-19(15-22(21)29-24)31-36(33,34)20-11-7-4-8-12-20/h3-15,23,25,30-32H,16-17,27H2,1-2H3,(H,28,29)/t23-,25+/m1/s1.

What are the key properties of N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?

N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.27, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1-[[(1S)-2-amino-1-hydroxy-2-methylpropyl]amino]-2-phenylmethoxyethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 58635669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).