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

C21H22FN3O5S — CID 46329298

IUPACN-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1F
InChIInChI=1S/C21H22FN3O5S/c1-13-4-5-15(9-17(13)22)23-21(27)14-3-2-8-25(11-14)31(28,29)16-6-7-19-18(10-16)24-20(26)12-30-19/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyPUWHTQVOGGWHBR-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.50
Rot. Bonds4

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

N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 46329298) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID46329298
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1F
InChIInChI=1S/C21H22FN3O5S/c1-13-4-5-15(9-17(13)22)23-21(27)14-3-2-8-25(11-14)31(28,29)16-6-7-19-18(10-16)24-20(26)12-30-19/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyPUWHTQVOGGWHBR-UHFFFAOYSA-N
XLogP2.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329301
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053260
(3S)-N-(3,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxamide
CID 99734759
(3S)-N-(2-ethyl-6-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92870785
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
(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
(2S)-N-(3,4-dimethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 92889775
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (CID 46329298) is N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is PUWHTQVOGGWHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-13-4-5-15(9-17(13)22)23-21(27)14-3-2-8-25(11-14)31(28,29)16-6-7-19-18(10-16)24-20(26)12-30-19/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.50, 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-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).