N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide

C34H48N8O4S — CID 58865850

IUPACN-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide
SMILESCCCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2O)cc1
InChIInChI=1S/C34H48N8O4S/c1-3-5-8-13-25(4-2)31(44)35-26-14-17-28(18-15-26)47(45,46)40-29-19-16-27(24-30(29)43)36-32-37-33(41-20-9-6-10-21-41)39-34(38-32)42-22-11-7-12-23-42/h14-19,24-25,40,43H,3-13,20-23H2,1-2H3,(H,35,44)(H,36,37,38,39)
InChIKeyJWFXDDUEHGEKMN-UHFFFAOYSA-N
MW664.88 g/mol
LogP6.65
Rot. Bonds14

About N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide

N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide (PubChem CID 58865850) has the molecular formula C34H48N8O4S and a molecular weight of 664.88 g/mol. Its IUPAC name is N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide.

Molecular Properties

Compound NameN-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide
PubChem CID58865850
Molecular FormulaC34H48N8O4S
Molecular Weight664.88 g/mol
Exact Mass664.35
IUPAC NameN-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide
SMILESCCCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2O)cc1
InChIInChI=1S/C34H48N8O4S/c1-3-5-8-13-25(4-2)31(44)35-26-14-17-28(18-15-26)47(45,46)40-29-19-16-27(24-30(29)43)36-32-37-33(41-20-9-6-10-21-41)39-34(38-32)42-22-11-7-12-23-42/h14-19,24-25,40,43H,3-13,20-23H2,1-2H3,(H,35,44)(H,36,37,38,39)
InChIKeyJWFXDDUEHGEKMN-UHFFFAOYSA-N
XLogP6.65
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide?
The IUPAC name of N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide (CID 58865850) is N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide.
What is the SMILES notation for N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide?
The canonical SMILES for N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide is CCCCCC(CC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2O)cc1.
What is the InChIKey of N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide?
The InChIKey is JWFXDDUEHGEKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O4S/c1-3-5-8-13-25(4-2)31(44)35-26-14-17-28(18-15-26)47(45,46)40-29-19-16-27(24-30(29)43)36-32-37-33(41-20-9-6-10-21-41)39-34(38-32)42-22-11-7-12-23-42/h14-19,24-25,40,43H,3-13,20-23H2,1-2H3,(H,35,44)(H,36,37,38,39).
What are the key properties of N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide?
N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide has a molecular weight of 664.88 g/mol, XLogP of 6.65, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]sulfamoyl]phenyl]-2-ethylheptanamide is sourced from PubChem (CID 58865850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).