2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid

C15H19N3O6S — CID 119958676

IUPAC2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C15H19N3O6S/c1-10(15(20)21)17-4-6-18(7-5-17)25(22,23)11-2-3-13-12(8-11)16-14(19)9-24-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyRJOCLMWWCSLGCD-UHFFFAOYSA-N
MW369.40 g/mol
LogP-0.20
Rot. Bonds4

About 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid

2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid (PubChem CID 119958676) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
PubChem CID119958676
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C15H19N3O6S/c1-10(15(20)21)17-4-6-18(7-5-17)25(22,23)11-2-3-13-12(8-11)16-14(19)9-24-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyRJOCLMWWCSLGCD-UHFFFAOYSA-N
XLogP-0.20
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

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
6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064917
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126460332
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53064933
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067390
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 154748259
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid (CID 119958676) is 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid?
The InChIKey is RJOCLMWWCSLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-10(15(20)21)17-4-6-18(7-5-17)25(22,23)11-2-3-13-12(8-11)16-14(19)9-24-13/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid?
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid has a molecular weight of 369.40 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 119958676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).