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

C23H26FN3O5S — CID 50764779

IUPAC1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(13-20(18)32-19)33(30,31)27-9-7-15(8-10-27)22(28)25-17-6-4-5-16(24)12-17/h4-6,11-13,15,19H,3,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyCMFBMPOUSGOJHB-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-(3-fluorophenyl)piperidine-4-carboxamide

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide (PubChem CID 50764779) 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-(3-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
PubChem CID50764779
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-(3-fluorophenyl)piperidine-4-carboxamide
SMILESCCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)c(C)cc2NC1=O
InChIInChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(13-20(18)32-19)33(30,31)27-9-7-15(8-10-27)22(28)25-17-6-4-5-16(24)12-17/h4-6,11-13,15,19H,3,7-10H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyCMFBMPOUSGOJHB-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

N-(3,4-dimethylphenyl)-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 50764721
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 93055448
(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
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
(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-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 46288910
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93055441
(3R)-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 99734562

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide (CID 50764779) is 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-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-(3-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide is CCC1Oc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)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-(3-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is CMFBMPOUSGOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-3-19-23(29)26-18-11-14(2)21(13-20(18)32-19)33(30,31)27-9-7-15(8-10-27)22(28)25-17-6-4-5-16(24)12-17/h4-6,11-13,15,19H,3,7-10H2,1-2H3,(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-(3-fluorophenyl)piperidine-4-carboxamide?
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-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-(3-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 50764779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).