7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C22H25N3O6S — CID 53064702

IUPAC7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1
InChIInChI=1S/C22H25N3O6S/c1-15-10-18-19(31-14-21(26)23-18)13-20(15)32(28,29)25-8-6-24(7-9-25)22(27)12-16-4-3-5-17(11-16)30-2/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H,23,26)
InChIKeyGAVZSTYSUCQCKD-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.41
Rot. Bonds5

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

7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064702) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID53064702
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1
InChIInChI=1S/C22H25N3O6S/c1-15-10-18-19(31-14-21(26)23-18)13-20(15)32(28,29)25-8-6-24(7-9-25)22(27)12-16-4-3-5-17(11-16)30-2/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H,23,26)
InChIKeyGAVZSTYSUCQCKD-UHFFFAOYSA-N
XLogP1.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060361
N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288628
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
6-chloro-7-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064746
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064715
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
(2S)-N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065669
1-[2-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3312012
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 53064702) is 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1.
What is the InChIKey of 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GAVZSTYSUCQCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15-10-18-19(31-14-21(26)23-18)13-20(15)32(28,29)25-8-6-24(7-9-25)22(27)12-16-4-3-5-17(11-16)30-2/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H,23,26).
What are the key properties of 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).