6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C20H23N3O5S — CID 69440585

IUPAC6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESCc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-15-5-6-20-16(11-15)13-28-14-22(20)17-7-9-21(10-8-17)29(26,27)19-4-2-3-18(12-19)23(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3
InChIKeyFEPUTRMGEAZQFB-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.05
Rot. Bonds4

About 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 69440585) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID69440585
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESCc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-15-5-6-20-16(11-15)13-28-14-22(20)17-7-9-21(10-8-17)29(26,27)19-4-2-3-18(12-19)23(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3
InChIKeyFEPUTRMGEAZQFB-UHFFFAOYSA-N
XLogP3.05
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.05
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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Related Compounds

1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69437373
1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine
CID 69437328
6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792729
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 91356685
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 91246890
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-methyl-5-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3,4-oxadiazole
CID 110423762
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 69440585) is 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is Cc1ccc2c(c1)COCN2C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is FEPUTRMGEAZQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-15-5-6-20-16(11-15)13-28-14-22(20)17-7-9-21(10-8-17)29(26,27)19-4-2-3-18(12-19)23(24)25/h2-6,11-12,17H,7-10,13-14H2,1H3.
What are the key properties of 6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 417.49 g/mol, XLogP of 3.05, 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-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 69440585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).