(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate

C23H27N3O6S — CID 16566359

IUPAC(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
SMILESCCCn1c(COC(=O)c2cc(C)ccc2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27N3O6S/c1-3-8-26-20-6-5-17(33(29,30)25-9-11-31-12-10-25)14-19(20)24-22(26)15-32-23(28)18-13-16(2)4-7-21(18)27/h4-7,13-14,27H,3,8-12,15H2,1-2H3
InChIKeyLIJRDGHXPHCYBE-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.84
Rot. Bonds7

About (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate

(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate (PubChem CID 16566359) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
PubChem CID16566359
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
SMILESCCCn1c(COC(=O)c2cc(C)ccc2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H27N3O6S/c1-3-8-26-20-6-5-17(33(29,30)25-9-11-31-12-10-25)14-19(20)24-22(26)15-32-23(28)18-13-16(2)4-7-21(18)27/h4-7,13-14,27H,3,8-12,15H2,1-2H3
InChIKeyLIJRDGHXPHCYBE-UHFFFAOYSA-N
XLogP2.84
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
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
4-[2-[(2,4-difluorophenoxy)methyl]-1-propylbenzimidazol-5-yl]sulfonylmorpholine
CID 38934914
(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
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
N-(2,6-difluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 55345807
N-(4-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 42547246

Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The IUPAC name of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate (CID 16566359) is (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The canonical SMILES for (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate is CCCn1c(COC(=O)c2cc(C)ccc2O)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate?
The InChIKey is LIJRDGHXPHCYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-3-8-26-20-6-5-17(33(29,30)25-9-11-31-12-10-25)14-19(20)24-22(26)15-32-23(28)18-13-16(2)4-7-21(18)27/h4-7,13-14,27H,3,8-12,15H2,1-2H3.
What are the key properties of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate?
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate has a molecular weight of 473.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 16566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).