4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide

C35H36N4O4S — CID 69326231

IUPAC4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C35H36N4O4S/c1-2-3-20-39-34(33(27-10-6-4-7-11-27)38-35(39)28-12-8-5-9-13-28)30(21-26-16-19-31-32(22-26)43-24-42-31)37-23-25-14-17-29(18-15-25)44(36,40)41/h4-19,22,30,37H,2-3,20-21,23-24H2,1H3,(H2,36,40,41)
InChIKeyLQIXQJKEAPYKDA-UHFFFAOYSA-N
MW608.76 g/mol
LogP6.47
Rot. Bonds12

About 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide

4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide (PubChem CID 69326231) has the molecular formula C35H36N4O4S and a molecular weight of 608.76 g/mol. Its IUPAC name is 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide
PubChem CID69326231
Molecular FormulaC35H36N4O4S
Molecular Weight608.76 g/mol
Exact Mass608.25
IUPAC Name4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C35H36N4O4S/c1-2-3-20-39-34(33(27-10-6-4-7-11-27)38-35(39)28-12-8-5-9-13-28)30(21-26-16-19-31-32(22-26)43-24-42-31)37-23-25-14-17-29(18-15-25)44(36,40)41/h4-19,22,30,37H,2-3,20-21,23-24H2,1H3,(H2,36,40,41)
InChIKeyLQIXQJKEAPYKDA-UHFFFAOYSA-N
XLogP6.47
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide (CID 69326231) is 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1C(Cc1ccc2c(c1)OCO2)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide?
The InChIKey is LQIXQJKEAPYKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4S/c1-2-3-20-39-34(33(27-10-6-4-7-11-27)38-35(39)28-12-8-5-9-13-28)30(21-26-16-19-31-32(22-26)43-24-42-31)37-23-25-14-17-29(18-15-25)44(36,40)41/h4-19,22,30,37H,2-3,20-21,23-24H2,1H3,(H2,36,40,41).
What are the key properties of 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide?
4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide has a molecular weight of 608.76 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-benzodioxol-5-yl)-1-(3-butyl-2,5-diphenylimidazol-4-yl)ethyl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 69326231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).