6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C21H23N3O6S — CID 58792849

IUPAC6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C21H23N3O6S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2/h3-6,11-12,17H,7-10,13H2,1-2H3
InChIKeyAVJJYKUYQXGPNO-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.52
Rot. Bonds4

About 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792849) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792849
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C21H23N3O6S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2/h3-6,11-12,17H,7-10,13H2,1-2H3
InChIKeyAVJJYKUYQXGPNO-UHFFFAOYSA-N
XLogP3.52
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792849) is 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is AVJJYKUYQXGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14-3-6-19-16(11-14)13-30-21(25)23(19)17-7-9-22(10-8-17)31(28,29)20-12-18(24(26)27)5-4-15(20)2/h3-6,11-12,17H,7-10,13H2,1-2H3.
What are the key properties of 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 445.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).