[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C20H22ClN3O5S — CID 4794969

IUPAC[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-14-3-6-16(7-4-14)30(27,28)23(2)12-20(26)29-13-19-22-17-8-5-15(21)11-18(17)24(19)9-10-25/h3-8,11,25H,9-10,12-13H2,1-2H3
InChIKeyWBSQVPOAVJNBLD-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.35
Rot. Bonds8

About [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 4794969) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID4794969
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1
InChIInChI=1S/C20H22ClN3O5S/c1-14-3-6-16(7-4-14)30(27,28)23(2)12-20(26)29-13-19-22-17-8-5-15(21)11-18(17)24(19)9-10-25/h3-8,11,25H,9-10,12-13H2,1-2H3
InChIKeyWBSQVPOAVJNBLD-UHFFFAOYSA-N
XLogP2.35
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 4850936
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 4,5-dimethoxy-2-nitrobenzoate
CID 4829089
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 31047019
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
2-[6-chloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 9013564
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 8749615
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-(2,4-dichlorophenyl)acetate
CID 46813897
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 13015892

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 4794969) is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1.
What is the InChIKey of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is WBSQVPOAVJNBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-14-3-6-16(7-4-14)30(27,28)23(2)12-20(26)29-13-19-22-17-8-5-15(21)11-18(17)24(19)9-10-25/h3-8,11,25H,9-10,12-13H2,1-2H3.
What are the key properties of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 451.93 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4794969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).