(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

C21H22ClN3O5S — CID 95067197

IUPAC(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cccc(Cl)c3)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H22ClN3O5S/c1-13-10-17-18(30-14(2)20(26)23-17)12-19(13)31(28,29)25-8-6-24(7-9-25)21(27)15-4-3-5-16(22)11-15/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyOVYNANYVDXVMGR-AWEZNQCLSA-N
MW463.94 g/mol
LogP2.51
Rot. Bonds3

About (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067197) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID95067197
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cccc(Cl)c3)CC1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C21H22ClN3O5S/c1-13-10-17-18(30-14(2)20(26)23-17)12-19(13)31(28,29)25-8-6-24(7-9-25)21(27)15-4-3-5-16(22)11-15/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyOVYNANYVDXVMGR-AWEZNQCLSA-N
XLogP2.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53064832
(2R)-7-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067238
(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-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067292
(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92501814
4-[4-[(6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]benzonitrile
CID 53064839
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067273
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
(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
(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-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 95067197) is (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cccc(Cl)c3)CC1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OVYNANYVDXVMGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-13-10-17-18(30-14(2)20(26)23-17)12-19(13)31(28,29)25-8-6-24(7-9-25)21(27)15-4-3-5-16(22)11-15/h3-5,10-12,14H,6-9H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 463.94 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).