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

C22H30ClN3O3S — CID 67584461

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

(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (PubChem CID 67584461) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
• PubChem CID: 67584461
• Molecular Formula: C22H30ClN3O3S
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.17
• IUPAC Name: (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
• SMILES: CNS(=O)(=O)c1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl
• InChI: InChI=1S/C22H29N3O3S.ClH/c1-15-11-18-13-20(29(26,27)24-2)14-19(22(18)28-15)12-17-9-6-10-25(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21,24H,6,9-12,23H2,1-2H3;1H/t15-,17-,21?;/m0./s1
• InChIKey: VOPBWPZEVGQTLP-QWDPJHHVSA-N
• XLogP: 3.21
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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 (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?

The IUPAC name of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (CID 67584461) is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

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

The canonical SMILES for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is CNS(=O)(=O)c1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl.

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

The InChIKey is VOPBWPZEVGQTLP-QWDPJHHVSA-N. The full InChI is InChI=1S/C22H29N3O3S.ClH/c1-15-11-18-13-20(29(26,27)24-2)14-19(22(18)28-15)12-17-9-6-10-25(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21,24H,6,9-12,23H2,1-2H3;1H/t15-,17-,21?;/m0./s1.

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

(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is sourced from PubChem (CID 67584461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).