1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide

C28H38N6O8S2 — CID 158630360

IUPAC1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cn(CCO)c(C)n2)cc1.Cc1nc(S(N)(=O)=O)cn1CCO
InChIInChI=1S/C22H27N3O5S.C6H11N3O3S/c1-17-23-22(16-24(17)12-13-26)31(27,28)25(14-18-4-8-20(29-2)9-5-18)15-19-6-10-21(30-3)11-7-19;1-5-8-6(13(7,11)12)4-9(5)2-3-10/h4-11,16,26H,12-15H2,1-3H3;4,10H,2-3H2,1H3,(H2,7,11,12)
InChIKeyHZCQEZQFLXKUBJ-UHFFFAOYSA-N
MW650.78 g/mol
LogP1.42
Rot. Bonds13

About 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide

1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide (PubChem CID 158630360) has the molecular formula C28H38N6O8S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide
PubChem CID158630360
Molecular FormulaC28H38N6O8S2
Molecular Weight650.78 g/mol
Exact Mass650.22
IUPAC Name1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cn(CCO)c(C)n2)cc1.Cc1nc(S(N)(=O)=O)cn1CCO
InChIInChI=1S/C22H27N3O5S.C6H11N3O3S/c1-17-23-22(16-24(17)12-13-26)31(27,28)25(14-18-4-8-20(29-2)9-5-18)15-19-6-10-21(30-3)11-7-19;1-5-8-6(13(7,11)12)4-9(5)2-3-10/h4-11,16,26H,12-15H2,1-3H3;4,10H,2-3H2,1H3,(H2,7,11,12)
InChIKeyHZCQEZQFLXKUBJ-UHFFFAOYSA-N
XLogP1.42
TPSA192.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1-ethyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-ethyl-2-methylimidazole-4-sulfonamide
CID 160613423
5-[2-(dimethylamino)propan-2-yl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazole-3-sulfonamide
CID 162013950
N,N-bis[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-3-sulfonamide;1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 159654114
N-[[4-(aminomethyl)phenyl]methyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 62062589
2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]-N,N,2-trimethylpropanamide
CID 137499468
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
N,N-diethyl-2-methyl-1-propylimidazole-4-sulfonamide
CID 64591736
1-[2-(dimethylamino)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-oxopyridine-3-sulfonamide
CID 137402503
1-[(2R)-2-hydroxypropyl]-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-4-sulfonamide
CID 146797793
1-(2-hydroxybutyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 155166174
N,N-bis[(4-methoxyphenyl)methyl]-1-[(2R)-2-methoxypropyl]pyrazole-3-sulfonamide
CID 171783920
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide?
The IUPAC name of 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide (CID 158630360) is 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide?
The canonical SMILES for 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cn(CCO)c(C)n2)cc1.Cc1nc(S(N)(=O)=O)cn1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide?
The InChIKey is HZCQEZQFLXKUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S.C6H11N3O3S/c1-17-23-22(16-24(17)12-13-26)31(27,28)25(14-18-4-8-20(29-2)9-5-18)15-19-6-10-21(30-3)11-7-19;1-5-8-6(13(7,11)12)4-9(5)2-3-10/h4-11,16,26H,12-15H2,1-3H3;4,10H,2-3H2,1H3,(H2,7,11,12).
What are the key properties of 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide?
1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide has a molecular weight of 650.78 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-methylimidazole-4-sulfonamide;1-(2-hydroxyethyl)-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 158630360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).