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

C23H27N3O5S — CID 53006309

IUPACN-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-25(15-17-6-4-3-5-7-17)23(28)18-10-12-26(13-11-18)32(29,30)19-8-9-21-20(14-19)24-22(27)16-31-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H,24,27)
InChIKeyOLLGIURQVNHVME-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.47
Rot. Bonds6

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

N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53006309) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID53006309
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-25(15-17-6-4-3-5-7-17)23(28)18-10-12-26(13-11-18)32(29,30)19-8-9-21-20(14-19)24-22(27)16-31-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H,24,27)
InChIKeyOLLGIURQVNHVME-UHFFFAOYSA-N
XLogP2.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
N-(2-ethylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548692
N-benzyl-N-ethyl-1-(3-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 71737574
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
1-(1,3-benzodioxol-5-ylsulfonyl)-N,N-diethylpiperidine-4-carboxamide
CID 113005310
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723457
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
N-benzyl-N-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46438676
N-[1-(furan-2-yl)propan-2-yl]-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068467

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53006309) is N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is OLLGIURQVNHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-25(15-17-6-4-3-5-7-17)23(28)18-10-12-26(13-11-18)32(29,30)19-8-9-21-20(14-19)24-22(27)16-31-21/h3-9,14,18H,2,10-13,15-16H2,1H3,(H,24,27).
What are the key properties of N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide?
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53006309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).