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

C23H26FN3O5S — CID 50764842

IUPAC1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)NCc3ccc(F)cc3)C1)OC(C)C(=O)N2
InChIInChI=1S/C23H26FN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWWBSQDRFWCMBNF-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.57
Rot. Bonds5

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

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 50764842) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID50764842
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)NCc3ccc(F)cc3)C1)OC(C)C(=O)N2
InChIInChI=1S/C23H26FN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWWBSQDRFWCMBNF-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053421
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053586
(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 98745683
(3R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 93053578
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 99734256
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
CID 98745690
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 50764825

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide (CID 50764842) is 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCCC(C(=O)NCc3ccc(F)cc3)C1)OC(C)C(=O)N2.
What is the InChIKey of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is WWBSQDRFWCMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-14-10-19-20(32-15(2)22(28)26-19)11-21(14)33(30,31)27-9-3-4-17(13-27)23(29)25-12-16-5-7-18(24)8-6-16/h5-8,10-11,15,17H,3-4,9,12-13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide?
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).