1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

C21H31N3O3S2 — CID 126458753

IUPAC1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C21H31N3O3S2/c1-16-15-24(17(2)25)20-9-8-19(14-21(20)28-16)29(26,27)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h8-9,14,16,18H,3-7,10-13,15H2,1-2H3
InChIKeyDSOYEEAIMMQFBU-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.17
Rot. Bonds3

About 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone

1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (PubChem CID 126458753) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
PubChem CID126458753
Molecular FormulaC21H31N3O3S2
Molecular Weight437.63 g/mol
Exact Mass437.18
IUPAC Name1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)Sc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
InChIInChI=1S/C21H31N3O3S2/c1-16-15-24(17(2)25)20-9-8-19(14-21(20)28-16)29(26,27)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h8-9,14,16,18H,3-7,10-13,15H2,1-2H3
InChIKeyDSOYEEAIMMQFBU-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone with MolForge

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Related Compounds

1-(2-methyl-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 126458902
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
1-(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550721
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550711
[(2R)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 93178240
5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
CID 46281865
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
1-[5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
CID 53105659

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The IUPAC name of 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone (CID 126458753) is 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone.
What is the SMILES notation for 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The canonical SMILES for 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is CC(=O)N1CC(C)Sc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21.
What is the InChIKey of 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
The InChIKey is DSOYEEAIMMQFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-16-15-24(17(2)25)20-9-8-19(14-21(20)28-16)29(26,27)23-12-10-22(11-13-23)18-6-4-3-5-7-18/h8-9,14,16,18H,3-7,10-13,15H2,1-2H3.
What are the key properties of 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone?
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone has a molecular weight of 437.63 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone is sourced from PubChem (CID 126458753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).