(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

C21H23N3O5S — CID 95067269

IUPAC(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3ccccc3)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-8-23(9-11-24)21(26)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyZXUXSHJOILRCQC-HNNXBMFYSA-N
MW429.50 g/mol
LogP1.86
Rot. Bonds3

About (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067269) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID95067269
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3ccccc3)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-8-23(9-11-24)21(26)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyZXUXSHJOILRCQC-HNNXBMFYSA-N
XLogP1.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067197
(2R)-7-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067238
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53064832
(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92501814
(2R)-2,6-dimethyl-7-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067292
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067273
4-[4-[(6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]benzonitrile
CID 53064839
(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 95067269) is (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3ccccc3)CC1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZXUXSHJOILRCQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14-12-17-18(29-15(2)20(25)22-17)13-19(14)30(27,28)24-10-8-23(9-11-24)21(26)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 429.50 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).