(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate

C22H25N3O6S — CID 42029220

IUPAC(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25N3O6S/c1-3-25-19-8-7-16(32(28,29)24-9-11-30-12-10-24)13-18(19)23-20(25)14-31-22(27)17-6-4-5-15(2)21(17)26/h4-8,13,26H,3,9-12,14H2,1-2H3
InChIKeyBFXSXZKROMEQAX-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.45
Rot. Bonds6

About (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 42029220) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID42029220
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
SMILESCCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H25N3O6S/c1-3-25-19-8-7-16(32(28,29)24-9-11-30-12-10-24)13-18(19)23-20(25)14-31-22(27)17-6-4-5-15(2)21(17)26/h4-8,13,26H,3,9-12,14H2,1-2H3
InChIKeyBFXSXZKROMEQAX-UHFFFAOYSA-N
XLogP2.45
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504834
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
CID 24531252
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42983393
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 16566359
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 25371858
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 31633063
N-(2-ethyl-6-methylphenyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 26086621
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42983213
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate (CID 42029220) is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate is CCn1c(COC(=O)c2cccc(C)c2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is BFXSXZKROMEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-25-19-8-7-16(32(28,29)24-9-11-30-12-10-24)13-18(19)23-20(25)14-31-22(27)17-6-4-5-15(2)21(17)26/h4-8,13,26H,3,9-12,14H2,1-2H3.
What are the key properties of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate?
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 459.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 42029220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).