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

C22H24FN3O5S — CID 53068516

IUPACN-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1F
InChIInChI=1S/C22H24FN3O5S/c1-13-3-4-16(11-18(13)23)24-22(28)15-7-9-26(10-8-15)32(29,30)17-5-6-20-19(12-17)25-21(27)14(2)31-20/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQUAMCDQNXNOGQF-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.89
Rot. Bonds4

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

N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53068516) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID53068516
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1F
InChIInChI=1S/C22H24FN3O5S/c1-13-3-4-16(11-18(13)23)24-22(28)15-7-9-26(10-8-15)32(29,30)17-5-6-20-19(12-17)25-21(27)14(2)31-20/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyQUAMCDQNXNOGQF-UHFFFAOYSA-N
XLogP2.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068640
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 95068629
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068631
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 16606132
N-(3-chloro-2-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068502
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106
(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
N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53068516) is N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is QUAMCDQNXNOGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-13-3-4-16(11-18(13)23)24-22(28)15-7-9-26(10-8-15)32(29,30)17-5-6-20-19(12-17)25-21(27)14(2)31-20/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53068516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).