N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C35H48N8O2S — CID 25042043

About N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 25042043) has the molecular formula C35H48N8O2S and a molecular weight of 644.89 g/mol. Its IUPAC name is N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 25042043
• Molecular Formula: C35H48N8O2S
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.36
• IUPAC Name: N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: CC1CCCCC1Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCc2ccccc2)n1
• InChI: InChI=1S/C35H48N8O2S/c1-26-15-9-10-20-30(26)39-35-41-33(40-34(42-35)37-25-27-16-7-6-8-17-27)36-23-11-4-5-12-24-38-46(44,45)32-22-14-18-28-29(32)19-13-21-31(28)43(2)3/h6-8,13-14,16-19,21-22,26,30,38H,4-5,9-12,15,20,23-25H2,1-3H3,(H3,36,37,39,40,41,42)
• InChIKey: DCZRJFIZMVILDX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 124.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 25042043) is N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CC1CCCCC1Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc(NCc2ccccc2)n1.

What is the InChIKey of N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is DCZRJFIZMVILDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N8O2S/c1-26-15-9-10-20-30(26)39-35-41-33(40-34(42-35)37-25-27-16-7-6-8-17-27)36-23-11-4-5-12-24-38-46(44,45)32-22-14-18-28-29(32)19-13-21-31(28)43(2)3/h6-8,13-14,16-19,21-22,26,30,38H,4-5,9-12,15,20,23-25H2,1-3H3,(H3,36,37,39,40,41,42).

What are the key properties of N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 644.89 g/mol, XLogP of 6.64, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-(benzylamino)-6-[(2-methylcyclohexyl)amino]-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 25042043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).