1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C18H22N4O4S — CID 68529557

IUPAC1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1nc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cn1C
InChIInChI=1S/C18H22N4O4S/c1-13-19-17(11-20(13)2)27(24,25)21-9-7-15(8-10-21)22-16-6-4-3-5-14(16)12-26-18(22)23/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyABZYKKZRQPOKNS-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68529557) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68529557
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1nc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cn1C
InChIInChI=1S/C18H22N4O4S/c1-13-19-17(11-20(13)2)27(24,25)21-9-7-15(8-10-21)22-16-6-4-3-5-14(16)12-26-18(22)23/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyABZYKKZRQPOKNS-UHFFFAOYSA-N
XLogP2.04
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68529557) is 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1nc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cn1C.
What is the InChIKey of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is ABZYKKZRQPOKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-13-19-17(11-20(13)2)27(24,25)21-9-7-15(8-10-21)22-16-6-4-3-5-14(16)12-26-18(22)23/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 390.47 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68529557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).