(2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

C25H35ClN4O3S — CID 67584407

About (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

(2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584407) has the molecular formula C25H35ClN4O3S and a molecular weight of 507.10 g/mol. Its IUPAC name is (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
• PubChem CID: 67584407
• Molecular Formula: C25H35ClN4O3S
• Molecular Weight: 507.10 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
• SMILES: CC1(N)Cc2cc(S(=O)(=O)N3CCCC3)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl
• InChI: InChI=1S/C25H34N4O3S.ClH/c1-25(26)17-21-16-22(33(30,31)28-11-5-6-12-28)15-20(24(21)32-25)14-19-10-7-13-29(27)23(19)18-8-3-2-4-9-18;/h2-4,8-9,15-16,19,23H,5-7,10-14,17,26-27H2,1H3;1H/t19-,23+,25?;/m0./s1
• InChIKey: IXKPPNNXIWMKHP-PYCWDBCBSA-N
• XLogP: 3.37
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.10
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?

The IUPAC name of (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584407) is (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

What is the SMILES notation for (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?

The canonical SMILES for (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CC1(N)Cc2cc(S(=O)(=O)N3CCCC3)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl.

What is the InChIKey of (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?

The InChIKey is IXKPPNNXIWMKHP-PYCWDBCBSA-N. The full InChI is InChI=1S/C25H34N4O3S.ClH/c1-25(26)17-21-16-22(33(30,31)28-11-5-6-12-28)15-20(24(21)32-25)14-19-10-7-13-29(27)23(19)18-8-3-2-4-9-18;/h2-4,8-9,15-16,19,23H,5-7,10-14,17,26-27H2,1H3;1H/t19-,23+,25?;/m0./s1.

What are the key properties of (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?

(2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 507.10 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(2-amino-2-methyl-5-pyrrolidin-1-ylsulfonyl-3H-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).