N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C22H20N4O3S2 — CID 11362975

IUPACN-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C22H20N4O3S2/c27-22(26-11-4-1-5-12-26)17-13-15-7-2-3-8-16(15)14-19(17)25-31(28,29)20-10-6-9-18-21(20)24-30-23-18/h2-3,6-10,13-14,25H,1,4-5,11-12H2
InChIKeyRCHJHESADYQDSV-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.27
Rot. Bonds4

About N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11362975) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11362975
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC NameN-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C22H20N4O3S2/c27-22(26-11-4-1-5-12-26)17-13-15-7-2-3-8-16(15)14-19(17)25-31(28,29)20-10-6-9-18-21(20)24-30-23-18/h2-3,6-10,13-14,25H,1,4-5,11-12H2
InChIKeyRCHJHESADYQDSV-UHFFFAOYSA-N
XLogP4.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11362975) is N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1cc2ccccc2cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1.
What is the InChIKey of N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RCHJHESADYQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c27-22(26-11-4-1-5-12-26)17-13-15-7-2-3-8-16(15)14-19(17)25-31(28,29)20-10-6-9-18-21(20)24-30-23-18/h2-3,6-10,13-14,25H,1,4-5,11-12H2.
What are the key properties of N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 452.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(piperidine-1-carbonyl)naphthalen-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11362975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).