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

C23H26FN3O5S — CID 46288936

IUPAC1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-12-14(2)21(13-20(18)32-19)33(30,31)27-10-8-15(9-11-27)22(28)25-17-7-5-4-6-16(17)24/h4-7,12-13,15,19H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyZHTNHNGCXRYVBY-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-(2-fluorophenyl)piperidine-4-carboxamide

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide (PubChem CID 46288936) 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-(2-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
PubChem CID46288936
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-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-12-14(2)21(13-20(18)32-19)33(30,31)27-10-8-15(9-11-27)22(28)25-17-7-5-4-6-16(17)24/h4-7,12-13,15,19H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyZHTNHNGCXRYVBY-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

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Related Compounds

1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 50764779
N-(3,4-dimethylphenyl)-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 50764721
(3R)-N-(2-chlorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734580
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053624
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92866071
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
N-(4-chloro-2-methylphenyl)-1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068664

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide (CID 46288936) is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide is CCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)c(C)cc2NC1=O.
What is the InChIKey of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is ZHTNHNGCXRYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-12-14(2)21(13-20(18)32-19)33(30,31)27-10-8-15(9-11-27)22(28)25-17-7-5-4-6-16(17)24/h4-7,12-13,15,19H,3,8-11H2,1-2H3,(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-(2-fluorophenyl)piperidine-4-carboxamide?
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-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-(2-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46288936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).