7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

C23H32ClN3O3S — CID 67584471

About 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (PubChem CID 67584471) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
• PubChem CID: 67584471
• Molecular Formula: C23H32ClN3O3S
• Molecular Weight: 466.05 g/mol
• Exact Mass: 465.19
• IUPAC Name: 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
• SMILES: CC1Cc2cc(S(=O)(=O)N(C)C)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl
• InChI: InChI=1S/C23H31N3O3S.ClH/c1-16-12-19-14-21(30(27,28)25(2)3)15-20(23(19)29-16)13-18-10-7-11-26(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,7,10-13,24H2,1-3H3;1H/t16?,18-,22+;/m0./s1
• InChIKey: KHVDBCGWYNWDAW-KXOBPSOWSA-N
• XLogP: 3.55
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.05
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?

The IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (CID 67584471) is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

What is the SMILES notation for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?

The canonical SMILES for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is CC1Cc2cc(S(=O)(=O)N(C)C)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl.

What is the InChIKey of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?

The InChIKey is KHVDBCGWYNWDAW-KXOBPSOWSA-N. The full InChI is InChI=1S/C23H31N3O3S.ClH/c1-16-12-19-14-21(30(27,28)25(2)3)15-20(23(19)29-16)13-18-10-7-11-26(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,7,10-13,24H2,1-3H3;1H/t16?,18-,22+;/m0./s1.

What are the key properties of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride has a molecular weight of 466.05 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is sourced from PubChem (CID 67584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).