(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C23H27N3O5S — CID 95067273

IUPAC(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-15-4-6-18(7-5-15)13-22(27)25-8-10-26(11-9-25)32(29,30)21-14-20-19(12-16(21)2)24-23(28)17(3)31-20/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyLIUQWHODSLKMNU-QGZVFWFLSA-N
MW457.55 g/mol
LogP2.10
Rot. Bonds4

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

(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067273) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95067273
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-15-4-6-18(7-5-15)13-22(27)25-8-10-26(11-9-25)32(29,30)21-14-20-19(12-16(21)2)24-23(28)17(3)31-20/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,28)/t17-/m1/s1
InChIKeyLIUQWHODSLKMNU-QGZVFWFLSA-N
XLogP2.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
(2R)-2,6-dimethyl-7-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067292
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067197
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53064832
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
(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-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2R)-7-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067238

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067273) is (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)cc1.
What is the InChIKey of (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LIUQWHODSLKMNU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-4-6-18(7-5-15)13-22(27)25-8-10-26(11-9-25)32(29,30)21-14-20-19(12-16(21)2)24-23(28)17(3)31-20/h4-7,12,14,17H,8-11,13H2,1-3H3,(H,24,28)/t17-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 457.55 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).