N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide

C21H22N4O6S — CID 53064933

IUPACN-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C21H22N4O6S/c1-14(26)22-16-4-2-15(3-5-16)21(28)24-8-10-25(11-9-24)32(29,30)17-6-7-19-18(12-17)23-20(27)13-31-19/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyVJEGWDAZPZBEBR-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.12
Rot. Bonds4

About N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide

N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 53064933) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
PubChem CID53064933
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C21H22N4O6S/c1-14(26)22-16-4-2-15(3-5-16)21(28)24-8-10-25(11-9-24)32(29,30)17-6-7-19-18(12-17)23-20(27)13-31-19/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyVJEGWDAZPZBEBR-UHFFFAOYSA-N
XLogP1.12
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 154748259
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064917
N-[4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 26202323
6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 166199779
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide (CID 53064933) is N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is VJEGWDAZPZBEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-14(26)22-16-4-2-15(3-5-16)21(28)24-8-10-25(11-9-24)32(29,30)17-6-7-19-18(12-17)23-20(27)13-31-19/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide?
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 458.50 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 53064933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).