N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide

C33H42N4O3S — CID 69326451

IUPACN-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide
SMILESCCCCN(Cc1ccc(CNS(C)(=O)=O)c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H42N4O3S/c1-4-6-20-36(24-26-18-19-29(31(38)22-26)23-34-41(3,39)40)25-30-32(27-14-10-8-11-15-27)35-33(37(30)21-7-5-2)28-16-12-9-13-17-28/h8-19,22,34,38H,4-7,20-21,23-25H2,1-3H3
InChIKeyNJLMYEDBNNMWEY-UHFFFAOYSA-N
MW574.79 g/mol
LogP6.57
Rot. Bonds15

About N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide

N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide (PubChem CID 69326451) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide
PubChem CID69326451
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC NameN-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide
SMILESCCCCN(Cc1ccc(CNS(C)(=O)=O)c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H42N4O3S/c1-4-6-20-36(24-26-18-19-29(31(38)22-26)23-34-41(3,39)40)25-30-32(27-14-10-8-11-15-27)35-33(37(30)21-7-5-2)28-16-12-9-13-17-28/h8-19,22,34,38H,4-7,20-21,23-25H2,1-3H3
InChIKeyNJLMYEDBNNMWEY-UHFFFAOYSA-N
XLogP6.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide (CID 69326451) is N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide is CCCCN(Cc1ccc(CNS(C)(=O)=O)c(O)c1)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide?
The InChIKey is NJLMYEDBNNMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-4-6-20-36(24-26-18-19-29(31(38)22-26)23-34-41(3,39)40)25-30-32(27-14-10-8-11-15-27)35-33(37(30)21-7-5-2)28-16-12-9-13-17-28/h8-19,22,34,38H,4-7,20-21,23-25H2,1-3H3.
What are the key properties of N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide?
N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide has a molecular weight of 574.79 g/mol, XLogP of 6.57, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[butyl-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]amino]methyl]-2-hydroxyphenyl]methyl]methanesulfonamide is sourced from PubChem (CID 69326451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).