1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide

C23H26FN3O5S — CID 50764718

IUPAC1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(12-20(18)32-19)33(30,31)27-10-4-5-15(13-27)22(28)25-17-8-6-16(24)7-9-17/h6-9,11-12,15,19H,3-5,10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIEHJHMIBIJFJRE-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.28
Rot. Bonds5

About 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide (PubChem CID 50764718) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
PubChem CID50764718
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(12-20(18)32-19)33(30,31)27-10-4-5-15(13-27)22(28)25-17-8-6-16(24)7-9-17/h6-9,11-12,15,19H,3-5,10,13H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyIEHJHMIBIJFJRE-UHFFFAOYSA-N
XLogP3.28
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-(4-fluoro-2-methylphenyl)-3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 16018461
N-(2,4-dimethoxyphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 16018480
4-acetyl-N-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 16018553
N-(3,4-dimethylphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22548371
N-(3-acetylphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22548380
4,6-dimethyl-N-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22550857
2-(4-ethylphenoxy)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
CID 1014119
6-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 6624104
7-(3,5-dimethylpiperidin-1-yl)sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 6624181
3-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 16018427
3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16018447
3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 16018449

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide (CID 50764718) is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide is CCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)c(C)cc2NC1=O.
What is the InChIKey of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is IEHJHMIBIJFJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(12-20(18)32-19)33(30,31)27-10-4-5-15(13-27)22(28)25-17-8-6-16(24)7-9-17/h6-9,11-12,15,19H,3-5,10,13H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide?
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 50764718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).