N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide

C22H33N9O2S — CID 20590350

IUPACN-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide
SMILESCCNc1nc(NCC)nc(NCC2CCC(CNS(=O)(=O)c3ccc4c(c3)=NCN=4)CC2)n1
InChIInChI=1S/C22H33N9O2S/c1-3-23-20-29-21(24-4-2)31-22(30-20)25-12-15-5-7-16(8-6-15)13-28-34(32,33)17-9-10-18-19(11-17)27-14-26-18/h9-11,15-16,28H,3-8,12-14H2,1-2H3,(H3,23,24,25,29,30,31)
InChIKeyGHJUMINDZORICL-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.14
Rot. Bonds11

About N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide

N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide (PubChem CID 20590350) has the molecular formula C22H33N9O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide
PubChem CID20590350
Molecular FormulaC22H33N9O2S
Molecular Weight487.63 g/mol
Exact Mass487.25
IUPAC NameN-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide
SMILESCCNc1nc(NCC)nc(NCC2CCC(CNS(=O)(=O)c3ccc4c(c3)=NCN=4)CC2)n1
InChIInChI=1S/C22H33N9O2S/c1-3-23-20-29-21(24-4-2)31-22(30-20)25-12-15-5-7-16(8-6-15)13-28-34(32,33)17-9-10-18-19(11-17)27-14-26-18/h9-11,15-16,28H,3-8,12-14H2,1-2H3,(H3,23,24,25,29,30,31)
InChIKeyGHJUMINDZORICL-UHFFFAOYSA-N
XLogP1.14
TPSA145.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide?
The IUPAC name of N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide (CID 20590350) is N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide is CCNc1nc(NCC)nc(NCC2CCC(CNS(=O)(=O)c3ccc4c(c3)=NCN=4)CC2)n1.
What is the InChIKey of N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide?
The InChIKey is GHJUMINDZORICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O2S/c1-3-23-20-29-21(24-4-2)31-22(30-20)25-12-15-5-7-16(8-6-15)13-28-34(32,33)17-9-10-18-19(11-17)27-14-26-18/h9-11,15-16,28H,3-8,12-14H2,1-2H3,(H3,23,24,25,29,30,31).
What are the key properties of N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide?
N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide has a molecular weight of 487.63 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-2H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 20590350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).