(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate

C20H23N3O5S — CID 40709893

IUPAC(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCCCCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O5S/c1-3-4-10-23-17-9-8-14(29(21,26)27)11-16(17)22-18(23)12-28-20(25)15-7-5-6-13(2)19(15)24/h5-9,11,24H,3-4,10,12H2,1-2H3,(H2,21,26,27)
InChIKeyGBTHDGVXGJMMSY-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.85
Rot. Bonds7

About (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 40709893) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID40709893
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCCCCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O5S/c1-3-4-10-23-17-9-8-14(29(21,26)27)11-16(17)22-18(23)12-28-20(25)15-7-5-6-13(2)19(15)24/h5-9,11,24H,3-4,10,12H2,1-2H3,(H2,21,26,27)
InChIKeyGBTHDGVXGJMMSY-UHFFFAOYSA-N
XLogP2.85
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 32512230
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-chloro-4-nitrobenzoate
CID 29349929
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18123005
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 29351454
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42918344
1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 39777111

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate (CID 40709893) is (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate is CCCCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is GBTHDGVXGJMMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-3-4-10-23-17-9-8-14(29(21,26)27)11-16(17)22-18(23)12-28-20(25)15-7-5-6-13(2)19(15)24/h5-9,11,24H,3-4,10,12H2,1-2H3,(H2,21,26,27).
What are the key properties of (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 417.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 40709893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).