1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

C40H41NO9S3 — CID 160998692

About 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate

1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 160998692) has the molecular formula C40H41NO9S3 and a molecular weight of 775.97 g/mol. Its IUPAC name is 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 160998692
• Molecular Formula: C40H41NO9S3
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.19
• IUPAC Name: 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: CNC[C@H]1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1.Cc1ccc(S(=O)(=O)OC[C@H]2CCc3ccc(S(=O)(=O)c4ccccc4)cc3O2)cc1
• InChI: InChI=1S/C23H22O6S2.C17H19NO3S/c1-17-7-12-21(13-8-17)31(26,27)28-16-19-11-9-18-10-14-22(15-23(18)29-19)30(24,25)20-5-3-2-4-6-20;1-18-12-14-9-7-13-8-10-16(11-17(13)21-14)22(19,20)15-5-3-2-4-6-15/h2-8,10,12-15,19H,9,11,16H2,1H3;2-6,8,10-11,14,18H,7,9,12H2,1H3/t19-;14-/m11/s1
• InChIKey: TVOTYBKMTQDHSL-VDVHZWIJSA-N
• XLogP: 6.36
• TPSA: 142.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate (CID 160998692) is 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is CNC[C@H]1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1.Cc1ccc(S(=O)(=O)OC[C@H]2CCc3ccc(S(=O)(=O)c4ccccc4)cc3O2)cc1.

What is the InChIKey of 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is TVOTYBKMTQDHSL-VDVHZWIJSA-N. The full InChI is InChI=1S/C23H22O6S2.C17H19NO3S/c1-17-7-12-21(13-8-17)31(26,27)28-16-19-11-9-18-10-14-22(15-23(18)29-19)30(24,25)20-5-3-2-4-6-20;1-18-12-14-9-7-13-8-10-16(11-17(13)21-14)22(19,20)15-5-3-2-4-6-15/h2-8,10,12-15,19H,9,11,16H2,1H3;2-6,8,10-11,14,18H,7,9,12H2,1H3/t19-;14-/m11/s1.

What are the key properties of 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate?

1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 775.97 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160998692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).