3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate

C14H16N3O5S- — CID 2117488

IUPAC3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
SMILESO=C([O-])CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C14H17N3O5S/c18-14(19)4-3-13-15-11-2-1-10(9-12(11)16-13)23(20,21)17-5-7-22-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19)/p-1
InChIKeyXMVAKCKGSDFLGO-UHFFFAOYSA-M
MW338.37 g/mol
LogP-0.73
Rot. Bonds5

About 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate

3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate (PubChem CID 2117488) has the molecular formula C14H16N3O5S- and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
PubChem CID2117488
Molecular FormulaC14H16N3O5S-
Molecular Weight338.37 g/mol
Exact Mass338.08
IUPAC Name3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate
SMILESO=C([O-])CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C14H17N3O5S/c18-14(19)4-3-13-15-11-2-1-10(9-12(11)16-13)23(20,21)17-5-7-22-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19)/p-1
InChIKeyXMVAKCKGSDFLGO-UHFFFAOYSA-M
XLogP-0.73
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(2-ethylphenoxy)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
CID 2380869
4-[(2-methyl-3H-benzimidazol-5-yl)sulfonyl]morpholine;molecular hydrogen
CID 142983845
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-morpholin-4-ylsulfonylbenzamide
CID 21008889
methyl 4-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]-3-oxobutanoate
CID 2377955
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 117058420
methyl 2-(4-morpholin-4-ylsulfonylphenyl)-3H-benzimidazole-5-carboxylate
CID 103597300
2-ethyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4646569
3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27450655
2-methyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4008920
N-(1H-benzimidazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2583657
6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 2338315

Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate?
The IUPAC name of 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate (CID 2117488) is 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate is O=C([O-])CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1.
What is the InChIKey of 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate?
The InChIKey is XMVAKCKGSDFLGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N3O5S/c18-14(19)4-3-13-15-11-2-1-10(9-12(11)16-13)23(20,21)17-5-7-22-8-6-17/h1-2,9H,3-8H2,(H,15,16)(H,18,19)/p-1.
What are the key properties of 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate?
3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate has a molecular weight of 338.37 g/mol, XLogP of -0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 2117488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).