(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate

C18H25N3O5S — CID 7765982

IUPAC(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
SMILESCCn1c(COC(=O)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C18H25N3O5S/c1-4-21-16-6-5-14(27(23,24)20-7-9-25-10-8-20)11-15(16)19-17(21)12-26-18(22)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyXZKZXPSEEXNCNQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.78
Rot. Bonds6

About (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate (PubChem CID 7765982) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
PubChem CID7765982
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
SMILESCCn1c(COC(=O)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C18H25N3O5S/c1-4-21-16-6-5-14(27(23,24)20-7-9-25-10-8-20)11-15(16)19-17(21)12-26-18(22)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyXZKZXPSEEXNCNQ-UHFFFAOYSA-N
XLogP1.78
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 25371858
(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-hydroxy-3-methylbenzoate
CID 42029220
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 31633063
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42983213
(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 oxane-4-carboxylate
CID 55375075
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 16566359
(1R)-1-(3,4-dichlorophenyl)-N-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 41152806

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate?
The IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate (CID 7765982) is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate.
What is the SMILES notation for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate?
The canonical SMILES for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate is CCn1c(COC(=O)C(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate?
The InChIKey is XZKZXPSEEXNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-4-21-16-6-5-14(27(23,24)20-7-9-25-10-8-20)11-15(16)19-17(21)12-26-18(22)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate?
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate has a molecular weight of 395.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 7765982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).