1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C22H27N3O5S — CID 22550777

IUPAC1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-14-20-21(30-13-12-25(20)17(2)26)15-22(16)31(27,28)24-10-8-23(9-11-24)18-4-6-19(29-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyUHQPXEGBJSRPMM-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.26
Rot. Bonds4

About 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 22550777) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID22550777
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-14-20-21(30-13-12-25(20)17(2)26)15-22(16)31(27,28)24-10-8-23(9-11-24)18-4-6-19(29-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyUHQPXEGBJSRPMM-UHFFFAOYSA-N
XLogP2.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 22550896
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759
4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 118726691
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
1-(4-methoxyphenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 1288689
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 22550777) is 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1.
What is the InChIKey of 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is UHQPXEGBJSRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-14-20-21(30-13-12-25(20)17(2)26)15-22(16)31(27,28)24-10-8-23(9-11-24)18-4-6-19(29-3)7-5-18/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 445.54 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 22550777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).