1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C17H22N4O5S2 — CID 2999067

IUPAC1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C17H22N4O5S2/c22-16(20-3-7-25-8-4-20)12-27-17-18-14-2-1-13(11-15(14)19-17)28(23,24)21-5-9-26-10-6-21/h1-2,11H,3-10,12H2,(H,18,19)
InChIKeyVZYUVKYEUNUVJI-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.53
Rot. Bonds5

About 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2999067) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID2999067
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Name1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C17H22N4O5S2/c22-16(20-3-7-25-8-4-20)12-27-17-18-14-2-1-13(11-15(14)19-17)28(23,24)21-5-9-26-10-6-21/h1-2,11H,3-10,12H2,(H,18,19)
InChIKeyVZYUVKYEUNUVJI-UHFFFAOYSA-N
XLogP0.53
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2999067) is 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is O=C(CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is VZYUVKYEUNUVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c22-16(20-3-7-25-8-4-20)12-27-17-18-14-2-1-13(11-15(14)19-17)28(23,24)21-5-9-26-10-6-21/h1-2,11H,3-10,12H2,(H,18,19).
What are the key properties of 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2999067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).