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

C23H27N3O5S — CID 95068631

IUPACN-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c1
InChIInChI=1S/C23H27N3O5S/c1-3-16-5-4-6-18(13-16)24-23(28)17-9-11-26(12-10-17)32(29,30)19-7-8-21-20(14-19)25-22(27)15(2)31-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyKDAHXBGSGIVNTA-HNNXBMFYSA-N
MW457.55 g/mol
LogP3.01
Rot. Bonds5

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

N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 95068631) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID95068631
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c1
InChIInChI=1S/C23H27N3O5S/c1-3-16-5-4-6-18(13-16)24-23(28)17-9-11-26(12-10-17)32(29,30)19-7-8-21-20(14-19)25-22(27)15(2)31-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyKDAHXBGSGIVNTA-HNNXBMFYSA-N
XLogP3.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-ethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068584
N-(4-chlorophenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068562
N-(4-chlorophenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068480
N-(3-fluoro-4-methylphenyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068516
N-(3-chloro-4-fluorophenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068640
1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 95068629
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
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 95068651
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-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26795871
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 16606132

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide (CID 95068631) is N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c1.
What is the InChIKey of N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is KDAHXBGSGIVNTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-16-5-4-6-18(13-16)24-23(28)17-9-11-26(12-10-17)32(29,30)19-7-8-21-20(14-19)25-22(27)15(2)31-21/h4-8,13-15,17H,3,9-12H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide?
N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 95068631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).