[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C22H24ClN3O6S — CID 4832675

IUPAC[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nc2ccc(Cl)cc2n1CCO
InChIInChI=1S/C22H24ClN3O6S/c1-15-2-4-17(33(29,30)25-7-10-31-11-8-25)13-18(15)22(28)32-14-21-24-19-5-3-16(23)12-20(19)26(21)6-9-27/h2-5,12-13,27H,6-11,14H2,1H3
InChIKeyLRYVHDLECQRRBW-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.37
Rot. Bonds7

About [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4832675) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4832675
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nc2ccc(Cl)cc2n1CCO
InChIInChI=1S/C22H24ClN3O6S/c1-15-2-4-17(33(29,30)25-7-10-31-11-8-25)13-18(15)22(28)32-14-21-24-19-5-3-16(23)12-20(19)26(21)6-9-27/h2-5,12-13,27H,6-11,14H2,1H3
InChIKeyLRYVHDLECQRRBW-UHFFFAOYSA-N
XLogP2.37
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 4832675) is [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1nc2ccc(Cl)cc2n1CCO.
What is the InChIKey of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LRYVHDLECQRRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-15-2-4-17(33(29,30)25-7-10-31-11-8-25)13-18(15)22(28)32-14-21-24-19-5-3-16(23)12-20(19)26(21)6-9-27/h2-5,12-13,27H,6-11,14H2,1H3.
What are the key properties of [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 493.97 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4832675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).