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

C21H25N3O4S2 — CID 46283512

IUPAC1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)CC1
InChIInChI=1S/C21H25N3O4S2/c1-16(25)24-13-14-29-21-8-7-17(15-19(21)24)30(26,27)23-11-9-22(10-12-23)18-5-3-4-6-20(18)28-2/h3-8,15H,9-14H2,1-2H3
InChIKeyRNYPQEXWNSYFDP-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.66
Rot. Bonds4

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

1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 46283512) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID46283512
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)CC1
InChIInChI=1S/C21H25N3O4S2/c1-16(25)24-13-14-29-21-8-7-17(15-19(21)24)30(26,27)23-11-9-22(10-12-23)18-5-3-4-6-20(18)28-2/h3-8,15H,9-14H2,1-2H3
InChIKeyRNYPQEXWNSYFDP-UHFFFAOYSA-N
XLogP2.66
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone with MolForge

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Related Compounds

1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550711
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 95072058
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 53007414
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
6-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 46283484
(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
CID 58509577

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 46283512) is 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCS3)CC1.
What is the InChIKey of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is RNYPQEXWNSYFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-16(25)24-13-14-29-21-8-7-17(15-19(21)24)30(26,27)23-11-9-22(10-12-23)18-5-3-4-6-20(18)28-2/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 447.58 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 46283512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).