7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one

C19H21N3O4S2 — CID 126458768

IUPAC7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)SCC(=O)N4)CC2)c1
InChIInChI=1S/C19H21N3O4S2/c1-26-15-4-2-3-14(11-15)21-7-9-22(10-8-21)28(24,25)16-5-6-17-18(12-16)27-13-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23)
InChIKeyMTSQPNMYWHPYJD-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.25
Rot. Bonds4

About 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one

7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 126458768) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID126458768
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)SCC(=O)N4)CC2)c1
InChIInChI=1S/C19H21N3O4S2/c1-26-15-4-2-3-14(11-15)21-7-9-22(10-8-21)28(24,25)16-5-6-17-18(12-16)27-13-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23)
InChIKeyMTSQPNMYWHPYJD-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
6-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 46283484
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935255
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
4-ethyl-7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176152
7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 6624112
1-(3-methoxyphenyl)-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 1442045

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one (CID 126458768) is 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one is COc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)SCC(=O)N4)CC2)c1.
What is the InChIKey of 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is MTSQPNMYWHPYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-26-15-4-2-3-14(11-15)21-7-9-22(10-8-21)28(24,25)16-5-6-17-18(12-16)27-13-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23).
What are the key properties of 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 419.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 126458768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).