6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C21H21N3O4S2 — CID 4857516

IUPAC6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C21H21N3O4S2/c25-20-15-29-19-7-6-17(14-18(19)22-20)21(26)23-9-11-24(12-10-23)30(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,25)
InChIKeyVENBOLYMNVVAPM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.49
Rot. Bonds4

About 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 4857516) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID4857516
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC Name6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)cc2N1
InChIInChI=1S/C21H21N3O4S2/c25-20-15-29-19-7-6-17(14-18(19)22-20)21(26)23-9-11-24(12-10-23)30(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,25)
InChIKeyVENBOLYMNVVAPM-UHFFFAOYSA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
6-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 38390238
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
N-[3-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
CID 55648219
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
1H-indol-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9326935
(4-cyclopentyloxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55605217
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 4857516) is 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCN(S(=O)(=O)C=Cc4ccccc4)CC3)cc2N1.
What is the InChIKey of 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is VENBOLYMNVVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c25-20-15-29-19-7-6-17(14-18(19)22-20)21(26)23-9-11-24(12-10-23)30(27,28)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,25).
What are the key properties of 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 443.55 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenylethenylsulfonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 4857516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).