2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

C26H35N3O3S — CID 38029086

About 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 38029086) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 38029086
• Molecular Formula: C26H35N3O3S
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.24
• IUPAC Name: 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1
• InChI: InChI=1S/C26H35N3O3S/c1-19(2)25-14-22(15-26(30)29(4)18-21-9-8-12-27-16-21)20(3)13-23(25)17-28-33(31,32)24-10-6-5-7-11-24/h5-13,16,19,22-23,25,28H,14-15,17-18H2,1-4H3/t22-,23-,25-/m0/s1
• InChIKey: JIQXUCBEGWFVEI-LSQMVHIFSA-N
• XLogP: 4.26
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (CID 38029086) is 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1.

What is the InChIKey of 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is JIQXUCBEGWFVEI-LSQMVHIFSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-19(2)25-14-22(15-26(30)29(4)18-21-9-8-12-27-16-21)20(3)13-23(25)17-28-33(31,32)24-10-6-5-7-11-24/h5-13,16,19,22-23,25,28H,14-15,17-18H2,1-4H3/t22-,23-,25-/m0/s1.

What are the key properties of 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 469.65 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-4-(benzenesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 38029086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).