N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

C28H42N8O2S — CID 22254037

About N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide

N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 22254037) has the molecular formula C28H42N8O2S and a molecular weight of 554.77 g/mol. Its IUPAC name is N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
• PubChem CID: 22254037
• Molecular Formula: C28H42N8O2S
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.32
• IUPAC Name: N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
• SMILES: CC(C)Nc1nc(NCCN(C)C)nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)n1
• InChI: InChI=1S/C28H42N8O2S/c1-20(2)32-28-34-26(29-16-17-36(3)4)33-27(35-28)30-18-21-12-14-22(15-13-21)19-31-39(37,38)25-11-7-9-23-8-5-6-10-24(23)25/h5-11,20-22,31H,12-19H2,1-4H3,(H3,29,30,32,33,34,35)
• InChIKey: NRXXMHJBQDAOIU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 124.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?

The IUPAC name of N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 22254037) is N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?

The canonical SMILES for N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is CC(C)Nc1nc(NCCN(C)C)nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)n1.

What is the InChIKey of N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?

The InChIKey is NRXXMHJBQDAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O2S/c1-20(2)32-28-34-26(29-16-17-36(3)4)33-27(35-28)30-18-21-12-14-22(15-13-21)19-31-39(37,38)25-11-7-9-23-8-5-6-10-24(23)25/h5-11,20-22,31H,12-19H2,1-4H3,(H3,29,30,32,33,34,35).

What are the key properties of N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?

N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 554.77 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4-[2-(dimethylamino)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 22254037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).