5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one

C20H16N4O4S — CID 66562047

IUPAC5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccncc5)cc43)cc2[nH]1
InChIInChI=1S/C20H16N4O4S/c25-20-22-16-3-2-15(12-17(16)23-20)29(26,27)24-9-10-28-19-4-1-14(11-18(19)24)13-5-7-21-8-6-13/h1-8,11-12H,9-10H2,(H2,22,23,25)
InChIKeyJGEOJOXQXIQAOW-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.51
Rot. Bonds3

About 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one

5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66562047) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID66562047
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccncc5)cc43)cc2[nH]1
InChIInChI=1S/C20H16N4O4S/c25-20-22-16-3-2-15(12-17(16)23-20)29(26,27)24-9-10-28-19-4-1-14(11-18(19)24)13-5-7-21-8-6-13/h1-8,11-12H,9-10H2,(H2,22,23,25)
InChIKeyJGEOJOXQXIQAOW-UHFFFAOYSA-N
XLogP2.51
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one (CID 66562047) is 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccncc5)cc43)cc2[nH]1.
What is the InChIKey of 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JGEOJOXQXIQAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-20-22-16-3-2-15(12-17(16)23-20)29(26,27)24-9-10-28-19-4-1-14(11-18(19)24)13-5-7-21-8-6-13/h1-8,11-12H,9-10H2,(H2,22,23,25).
What are the key properties of 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one?
5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 408.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-pyridin-4-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66562047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).