(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate

C21H23ClN4O5S — CID 24531252

IUPAC(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
SMILESCCn1c(COC(=O)c2cccc(Cl)c2N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H23ClN4O5S/c1-2-26-18-7-6-14(32(28,29)25-8-10-30-11-9-25)12-17(18)24-19(26)13-31-21(27)15-4-3-5-16(22)20(15)23/h3-7,12H,2,8-11,13,23H2,1H3
InChIKeyTUSWXBDZUXMSLZ-UHFFFAOYSA-N
MW478.96 g/mol
LogP2.67
Rot. Bonds6

About (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate

(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate (PubChem CID 24531252) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
PubChem CID24531252
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate
SMILESCCn1c(COC(=O)c2cccc(Cl)c2N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H23ClN4O5S/c1-2-26-18-7-6-14(32(28,29)25-8-10-30-11-9-25)12-17(18)24-19(26)13-31-21(27)15-4-3-5-16(22)20(15)23/h3-7,12H,2,8-11,13,23H2,1H3
InChIKeyTUSWXBDZUXMSLZ-UHFFFAOYSA-N
XLogP2.67
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-hydroxy-3-methylbenzoate
CID 42029220
(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-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 31633063
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42983213
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
4-[2-[[2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 55839475
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-amino-4-chlorobenzoate
CID 30018010

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate?
The IUPAC name of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate (CID 24531252) is (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate?
The canonical SMILES for (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate is CCn1c(COC(=O)c2cccc(Cl)c2N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate?
The InChIKey is TUSWXBDZUXMSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-2-26-18-7-6-14(32(28,29)25-8-10-30-11-9-25)12-17(18)24-19(26)13-31-21(27)15-4-3-5-16(22)20(15)23/h3-7,12H,2,8-11,13,23H2,1H3.
What are the key properties of (1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate?
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-amino-3-chlorobenzoate has a molecular weight of 478.96 g/mol, XLogP of 2.67, 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-amino-3-chlorobenzoate is sourced from PubChem (CID 24531252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).