1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine

C18H19N3O4S2 — CID 1096301

IUPAC1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
InChIInChI=1S/C18H19N3O4S2/c22-26(23)17-7-3-2-6-16(17)18(20-26)19-14-8-10-15(11-9-14)27(24,25)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)
InChIKeyROSAICUUBFNABG-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.42
Rot. Bonds3

About 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine

1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine (PubChem CID 1096301) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine
PubChem CID1096301
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21
InChIInChI=1S/C18H19N3O4S2/c22-26(23)17-7-3-2-6-16(17)18(20-26)19-14-8-10-15(11-9-14)27(24,25)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,19,20)
InChIKeyROSAICUUBFNABG-UHFFFAOYSA-N
XLogP2.42
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine?
The IUPAC name of 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine (CID 1096301) is 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine?
The InChIKey is ROSAICUUBFNABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c22-26(23)17-7-3-2-6-16(17)18(20-26)19-14-8-10-15(11-9-14)27(24,25)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2,(H,19,20).
What are the key properties of 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine?
1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine has a molecular weight of 405.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 1096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).