N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide

C22H26N4O5S2 — CID 135402578

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O5S2/c27-22(17-9-11-18(12-10-17)33(30,31)26-15-4-1-5-16-26)24-14-6-13-23-21-19-7-2-3-8-20(19)32(28,29)25-21/h2-3,7-12H,1,4-6,13-16H2,(H,23,25)(H,24,27)
InChIKeyLJKPUUFMJNSOKT-UHFFFAOYSA-N
MW490.61 g/mol
LogP1.72
Rot. Bonds7

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 135402578) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID135402578
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H26N4O5S2/c27-22(17-9-11-18(12-10-17)33(30,31)26-15-4-1-5-16-26)24-14-6-13-23-21-19-7-2-3-8-20(19)32(28,29)25-21/h2-3,7-12H,1,4-6,13-16H2,(H,23,25)(H,24,27)
InChIKeyLJKPUUFMJNSOKT-UHFFFAOYSA-N
XLogP1.72
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide (CID 135402578) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(NCCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LJKPUUFMJNSOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c27-22(17-9-11-18(12-10-17)33(30,31)26-15-4-1-5-16-26)24-14-6-13-23-21-19-7-2-3-8-20(19)32(28,29)25-21/h2-3,7-12H,1,4-6,13-16H2,(H,23,25)(H,24,27).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 490.61 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135402578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).