(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate

C21H29N3O6S — CID 55375075

IUPAC(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
SMILESCCCn1c(COC(=O)C2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H29N3O6S/c1-2-7-24-19-4-3-17(31(26,27)23-8-12-29-13-9-23)14-18(19)22-20(24)15-30-21(25)16-5-10-28-11-6-16/h3-4,14,16H,2,5-13,15H2,1H3
InChIKeyVKVLFNXIAYVTOJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.94
Rot. Bonds7

About (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate

(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate (PubChem CID 55375075) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate.

Molecular Properties

Compound Name(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
PubChem CID55375075
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
SMILESCCCn1c(COC(=O)C2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C21H29N3O6S/c1-2-7-24-19-4-3-17(31(26,27)23-8-12-29-13-9-23)14-18(19)22-20(24)15-30-21(25)16-5-10-28-11-6-16/h3-4,14,16H,2,5-13,15H2,1H3
InChIKeyVKVLFNXIAYVTOJ-UHFFFAOYSA-N
XLogP1.94
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 16566359
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
4-[2-[(2,4-difluorophenoxy)methyl]-1-propylbenzimidazol-5-yl]sulfonylmorpholine
CID 38934914
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 (3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 25371858
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl cyclohex-3-ene-1-carboxylate
CID 46814865
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 42029220
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 oxane-4-carboxylate?
The IUPAC name of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate (CID 55375075) is (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate.
What is the SMILES notation for (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate?
The canonical SMILES for (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate is CCCn1c(COC(=O)C2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate?
The InChIKey is VKVLFNXIAYVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-2-7-24-19-4-3-17(31(26,27)23-8-12-29-13-9-23)14-18(19)22-20(24)15-30-21(25)16-5-10-28-11-6-16/h3-4,14,16H,2,5-13,15H2,1H3.
What are the key properties of (5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate?
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 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 oxane-4-carboxylate is sourced from PubChem (CID 55375075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).