ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate

C31H36N4O5S — CID 11519838

IUPACethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CCC(C)(C)NCC(O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1
InChIInChI=1S/C31H36N4O5S/c1-4-40-30(37)24-15-13-23(14-16-24)28-21-35(22-32-28)18-17-31(2,3)33-20-29(36)25-9-8-10-26(19-25)34-41(38,39)27-11-6-5-7-12-27/h5-16,19,21-22,29,33-34,36H,4,17-18,20H2,1-3H3
InChIKeyXQIBAQOAEKFFMG-UHFFFAOYSA-N
MW576.72 g/mol
LogP5.02
Rot. Bonds13

About ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate

ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate (PubChem CID 11519838) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate
PubChem CID11519838
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Nameethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CCC(C)(C)NCC(O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1
InChIInChI=1S/C31H36N4O5S/c1-4-40-30(37)24-15-13-23(14-16-24)28-21-35(22-32-28)18-17-31(2,3)33-20-29(36)25-9-8-10-26(19-25)34-41(38,39)27-11-6-5-7-12-27/h5-16,19,21-22,29,33-34,36H,4,17-18,20H2,1-3H3
InChIKeyXQIBAQOAEKFFMG-UHFFFAOYSA-N
XLogP5.02
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid
CID 59860839
1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
CID 11691356
2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69234392
ethyl 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazo[4,5-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 69231349
methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate
CID 174548579
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazol-5-yl] ethyl carbonate
CID 69125966
(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
CID 87746721
N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 11533309
N-[3-[1-hydroxy-1-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]phenyl]benzenesulfonamide
CID 68940539
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
CID 58878845
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazole-5-carboxylic acid
CID 58878834
[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
CID 69124217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate (CID 11519838) is ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2cn(CCC(C)(C)NCC(O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1.
What is the InChIKey of ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate?
The InChIKey is XQIBAQOAEKFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-4-40-30(37)24-15-13-23(14-16-24)28-21-35(22-32-28)18-17-31(2,3)33-20-29(36)25-9-8-10-26(19-25)34-41(38,39)27-11-6-5-7-12-27/h5-16,19,21-22,29,33-34,36H,4,17-18,20H2,1-3H3.
What are the key properties of ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate?
ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate has a molecular weight of 576.72 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate is sourced from PubChem (CID 11519838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).