4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide

C30H35N5O4S — CID 142815214

IUPAC4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(CN)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H35N5O4S/c1-2-3-15-35-27(26(17-31)33-30(35)24-7-5-4-6-8-24)20-34(18-22-9-12-25(13-10-22)40(32,36)37)19-23-11-14-28-29(16-23)39-21-38-28/h4-14,16H,2-3,15,17-21,31H2,1H3,(H2,32,36,37)
InChIKeyYMIUHUREOZFAKL-UHFFFAOYSA-N
MW561.71 g/mol
LogP4.39
Rot. Bonds12

About 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide

4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide (PubChem CID 142815214) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide
PubChem CID142815214
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide
SMILESCCCCn1c(-c2ccccc2)nc(CN)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H35N5O4S/c1-2-3-15-35-27(26(17-31)33-30(35)24-7-5-4-6-8-24)20-34(18-22-9-12-25(13-10-22)40(32,36)37)19-23-11-14-28-29(16-23)39-21-38-28/h4-14,16H,2-3,15,17-21,31H2,1H3,(H2,32,36,37)
InChIKeyYMIUHUREOZFAKL-UHFFFAOYSA-N
XLogP4.39
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-[(Z)-pent-1-enyl]-2-phenylimidazol-4-yl]methyl]methanamine
CID 58817894
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-phenyl-5-[(E)-2-phenylethenyl]imidazol-4-yl]methyl]methanamine
CID 18437427
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
CID 174481369
1-(1,3-benzodioxol-5-yl)-N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 142815035
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(cyclohexen-1-yl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 58786341

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide (CID 142815214) is 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide is CCCCn1c(-c2ccccc2)nc(CN)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide?
The InChIKey is YMIUHUREOZFAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-2-3-15-35-27(26(17-31)33-30(35)24-7-5-4-6-8-24)20-34(18-22-9-12-25(13-10-22)40(32,36)37)19-23-11-14-28-29(16-23)39-21-38-28/h4-14,16H,2-3,15,17-21,31H2,1H3,(H2,32,36,37).
What are the key properties of 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide?
4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide has a molecular weight of 561.71 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(aminomethyl)-3-butyl-2-phenylimidazol-4-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 142815214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).