N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C19H19ClN4O3S2 — CID 11259485

IUPACN-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H19ClN4O3S2/c1-12-5-2-3-10-24(12)19(25)14-9-8-13(20)11-16(14)23-29(26,27)17-7-4-6-15-18(17)22-28-21-15/h4,6-9,11-12,23H,2-3,5,10H2,1H3
InChIKeyHFKJQZKHUWDHMH-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.16
Rot. Bonds4

About N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11259485) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11259485
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC NameN-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H19ClN4O3S2/c1-12-5-2-3-10-24(12)19(25)14-9-8-13(20)11-16(14)23-29(26,27)17-7-4-6-15-18(17)22-28-21-15/h4,6-9,11-12,23H,2-3,5,10H2,1H3
InChIKeyHFKJQZKHUWDHMH-UHFFFAOYSA-N
XLogP4.16
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.16
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-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11259485) is N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC1CCCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is HFKJQZKHUWDHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-12-5-2-3-10-24(12)19(25)14-9-8-13(20)11-16(14)23-29(26,27)17-7-4-6-15-18(17)22-28-21-15/h4,6-9,11-12,23H,2-3,5,10H2,1H3.
What are the key properties of N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 450.97 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2-methylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11259485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).