N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C22H21N5O3S2 — CID 11202178

IUPACN-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(-n2cccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C22H21N5O3S2/c28-22(27-13-2-1-3-14-27)17-10-9-16(26-11-4-5-12-26)15-19(17)25-32(29,30)20-8-6-7-18-21(20)24-31-23-18/h4-12,15,25H,1-3,13-14H2
InChIKeyUASDGIIVOAOAHX-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.91
Rot. Bonds5

About N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11202178) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11202178
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC NameN-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(-n2cccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C22H21N5O3S2/c28-22(27-13-2-1-3-14-27)17-10-9-16(26-11-4-5-12-26)15-19(17)25-32(29,30)20-8-6-7-18-21(20)24-31-23-18/h4-12,15,25H,1-3,13-14H2
InChIKeyUASDGIIVOAOAHX-UHFFFAOYSA-N
XLogP3.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11202178) is N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc(-n2cccc2)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1.
What is the InChIKey of N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is UASDGIIVOAOAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c28-22(27-13-2-1-3-14-27)17-10-9-16(26-11-4-5-12-26)15-19(17)25-32(29,30)20-8-6-7-18-21(20)24-31-23-18/h4-12,15,25H,1-3,13-14H2.
What are the key properties of N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 467.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(piperidine-1-carbonyl)-5-pyrrol-1-ylphenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11202178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).