N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide

C32H38N2O3S — CID 87585402

About N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide

N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide (PubChem CID 87585402) has the molecular formula C32H38N2O3S and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide.

Molecular Properties

• Compound Name: N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
• PubChem CID: 87585402
• Molecular Formula: C32H38N2O3S
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide
• SMILES: Cc1ccc(CN(C=O)C2CCC(CN([C@@H]3CCCc4ccccc43)S(=O)(=O)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H38N2O3S/c1-25-14-16-26(17-15-25)22-33(24-35)29-20-18-27(19-21-29)23-34(38(36,37)30-10-3-2-4-11-30)32-13-7-9-28-8-5-6-12-31(28)32/h2-6,8,10-12,14-17,24,27,29,32H,7,9,13,18-23H2,1H3/t27?,29?,32-/m1/s1
• InChIKey: REPCZOHLOVYDOJ-FRIZYSNZSA-N
• XLogP: 6.28
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?

The IUPAC name of N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide (CID 87585402) is N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide.

What is the SMILES notation for N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?

The canonical SMILES for N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide is Cc1ccc(CN(C=O)C2CCC(CN([C@@H]3CCCc4ccccc43)S(=O)(=O)c3ccccc3)CC2)cc1.

What is the InChIKey of N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?

The InChIKey is REPCZOHLOVYDOJ-FRIZYSNZSA-N. The full InChI is InChI=1S/C32H38N2O3S/c1-25-14-16-26(17-15-25)22-33(24-35)29-20-18-27(19-21-29)23-34(38(36,37)30-10-3-2-4-11-30)32-13-7-9-28-8-5-6-12-31(28)32/h2-6,8,10-12,14-17,24,27,29,32H,7,9,13,18-23H2,1H3/t27?,29?,32-/m1/s1.

What are the key properties of N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide?

N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide has a molecular weight of 530.73 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[benzenesulfonyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclohexyl]-N-[(4-methylphenyl)methyl]formamide is sourced from PubChem (CID 87585402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).