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

C22H25N3O6S — CID 53064720

IUPAC6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)C(C)Oc3ccccc3)CC1)OCC(=O)N2
InChIInChI=1S/C22H25N3O6S/c1-15-12-18-19(30-14-21(26)23-18)13-20(15)32(28,29)25-10-8-24(9-11-25)22(27)16(2)31-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,26)
InChIKeyYTZZJRYAJCOBSU-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.63
Rot. Bonds5

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

6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064720) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID53064720
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)C(C)Oc3ccccc3)CC1)OCC(=O)N2
InChIInChI=1S/C22H25N3O6S/c1-15-12-18-19(30-14-21(26)23-18)13-20(15)32(28,29)25-10-8-24(9-11-25)22(27)16(2)31-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,26)
InChIKeyYTZZJRYAJCOBSU-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064917
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067390
7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064702
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064715
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
N-(3-methoxyphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288628
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)pyrrolidine-2-carboxamide
CID 53068334
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53064720) is 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)C(C)Oc3ccccc3)CC1)OCC(=O)N2.
What is the InChIKey of 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YTZZJRYAJCOBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-15-12-18-19(30-14-21(26)23-18)13-20(15)32(28,29)25-10-8-24(9-11-25)22(27)16(2)31-17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,26).
What are the key properties of 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.52 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).