methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate

C24H30N4O5S — CID 174548579

IUPACmethyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(C)(C)NCC(O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C24H30N4O5S/c1-24(2,13-14-28-16-21(25-17-28)23(30)33-3)26-15-22(29)18-9-11-19(12-10-18)27-34(31,32)20-7-5-4-6-8-20/h4-12,16-17,22,26-27,29H,13-15H2,1-3H3
InChIKeyVEPNNNPMYTVAFA-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.96
Rot. Bonds11

About methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate

methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate (PubChem CID 174548579) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate
PubChem CID174548579
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Namemethyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(C)(C)NCC(O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C24H30N4O5S/c1-24(2,13-14-28-16-21(25-17-28)23(30)33-3)26-15-22(29)18-9-11-19(12-10-18)27-34(31,32)20-7-5-4-6-8-20/h4-12,16-17,22,26-27,29H,13-15H2,1-3H3
InChIKeyVEPNNNPMYTVAFA-UHFFFAOYSA-N
XLogP2.96
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate with MolForge

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Related Compounds

1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylic acid
CID 11691356
ethyl 4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]benzoate
CID 11519838
2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid
CID 59860839
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
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-methoxybenzimidazol-5-yl] hydrogen carbonate
CID 69125221
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
(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
CID 87746721
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-4-chlorobenzimidazole-5-carboxylic acid
CID 58878845
N-[3-[(1R)-2-[[4-(5-aminobenzimidazol-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 11533309
[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
CID 69128559
[3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazol-5-yl] hydrogen carbonate
CID 69124217
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-6-chlorobenzimidazole-5-carboxylic acid
CID 58878834

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate (CID 174548579) is methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate is COC(=O)c1cn(CCC(C)(C)NCC(O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate?
The InChIKey is VEPNNNPMYTVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-24(2,13-14-28-16-21(25-17-28)23(30)33-3)26-15-22(29)18-9-11-19(12-10-18)27-34(31,32)20-7-5-4-6-8-20/h4-12,16-17,22,26-27,29H,13-15H2,1-3H3.
What are the key properties of methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate?
methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[2-[4-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazole-4-carboxylate is sourced from PubChem (CID 174548579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).