6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one

C16H23N3O3S2 — CID 22550072

IUPAC6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C16H23N3O3S2/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-15-14(10-13)17-16(20)11-23-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyHJFAJNCFTOUNHV-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.84
Rot. Bonds4

About 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one

6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 22550072) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID22550072
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C16H23N3O3S2/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-15-14(10-13)17-16(20)11-23-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyHJFAJNCFTOUNHV-UHFFFAOYSA-N
XLogP1.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (CID 22550072) is 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one is CCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is HJFAJNCFTOUNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-15-14(10-13)17-16(20)11-23-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20).
What are the key properties of 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one?
6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 369.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 22550072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).