methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate

C19H19N3O5S — CID 103597300

IUPACmethyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2c1
InChIInChI=1S/C19H19N3O5S/c1-26-19(23)14-4-7-16-17(12-14)21-18(20-16)13-2-5-15(6-3-13)28(24,25)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H,20,21)
InChIKeyXTMAEQBPDJNLMU-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 103597300) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID103597300
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Namemethyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2c1
InChIInChI=1S/C19H19N3O5S/c1-26-19(23)14-4-7-16-17(12-14)21-18(20-16)13-2-5-15(6-3-13)28(24,25)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H,20,21)
InChIKeyXTMAEQBPDJNLMU-UHFFFAOYSA-N
XLogP2.04
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 117058420
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
8,8-dimethyl-2-(4-morpholin-4-ylsulfonylphenyl)-5,7-dihydro-1H-imidazo[4,5-g]quinolin-6-one
CID 19896862
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
N,2-bis(4-morpholin-4-ylphenyl)-3H-benzimidazole-5-carboxamide
CID 67687499
methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate
CID 2377955
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate (CID 103597300) is methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is XTMAEQBPDJNLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-26-19(23)14-4-7-16-17(12-14)21-18(20-16)13-2-5-15(6-3-13)28(24,25)22-8-10-27-11-9-22/h2-7,12H,8-11H2,1H3,(H,20,21).
What are the key properties of methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 103597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).