(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

C23H33N3O7S — CID 55441699

IUPAC(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCC(=O)OC(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H33N3O7S/c1-4-5-10-26-20-7-6-18(34(29,30)25-11-13-31-14-12-25)15-19(20)24-21(26)8-9-22(27)32-16-23(28)33-17(2)3/h6-7,15,17H,4-5,8-14,16H2,1-3H3
InChIKeyHDMCMXSLOLPOKD-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.28
Rot. Bonds11

About (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (PubChem CID 55441699) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
PubChem CID55441699
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCC(=O)OC(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C23H33N3O7S/c1-4-5-10-26-20-7-6-18(34(29,30)25-11-13-31-14-12-25)15-19(20)24-21(26)8-9-22(27)32-16-23(28)33-17(2)3/h6-7,15,17H,4-5,8-14,16H2,1-3H3
InChIKeyHDMCMXSLOLPOKD-UHFFFAOYSA-N
XLogP2.28
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
pyridin-2-ylmethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 43009106
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 3682630
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 24652592
(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)methyl oxane-4-carboxylate
CID 55375075
(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
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
3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-pentan-3-ylpropanamide
CID 24680180
N-(dicyclopropylmethyl)-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24620700
(4-cyano-2-methoxyphenyl) 3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 26891983
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (CID 55441699) is (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is CCCCn1c(CCC(=O)OCC(=O)OC(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The InChIKey is HDMCMXSLOLPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-4-5-10-26-20-7-6-18(34(29,30)25-11-13-31-14-12-25)15-19(20)24-21(26)8-9-22(27)32-16-23(28)33-17(2)3/h6-7,15,17H,4-5,8-14,16H2,1-3H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate has a molecular weight of 495.60 g/mol, XLogP of 2.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is sourced from PubChem (CID 55441699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).