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

C33H43N7O3S — CID 22254113

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

N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 22254113) has the molecular formula C33H43N7O3S and a molecular weight of 617.82 g/mol. Its IUPAC name is N-[[4-[[[4-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
• PubChem CID: 22254113
• Molecular Formula: C33H43N7O3S
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.31
• IUPAC Name: N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
• SMILES: COc1ccc(CCNc2nc(NCC3CCC(CNS(=O)(=O)c4cccc5ccccc45)CC3)nc(NC(C)C)n2)cc1
• InChI: InChI=1S/C33H43N7O3S/c1-23(2)37-33-39-31(34-20-19-24-15-17-28(43-3)18-16-24)38-32(40-33)35-21-25-11-13-26(14-12-25)22-36-44(41,42)30-10-6-8-27-7-4-5-9-29(27)30/h4-10,15-18,23,25-26,36H,11-14,19-22H2,1-3H3,(H3,34,35,37,38,39,40)
• InChIKey: POFCGVQGBUTYQQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 130.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 22254113) is N-[[4-[[[4-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is COc1ccc(CCNc2nc(NCC3CCC(CNS(=O)(=O)c4cccc5ccccc45)CC3)nc(NC(C)C)n2)cc1.

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

The InChIKey is POFCGVQGBUTYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O3S/c1-23(2)37-33-39-31(34-20-19-24-15-17-28(43-3)18-16-24)38-32(40-33)35-21-25-11-13-26(14-12-25)22-36-44(41,42)30-10-6-8-27-7-4-5-9-29(27)30/h4-10,15-18,23,25-26,36H,11-14,19-22H2,1-3H3,(H3,34,35,37,38,39,40).

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

N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 617.82 g/mol, XLogP of 5.71, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 22254113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).