N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C18H17BrN4O3S2 — CID 11271596

IUPACN-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17BrN4O3S2/c19-12-7-8-14(13(11-12)18(24)23-9-2-1-3-10-23)22-28(25,26)16-6-4-5-15-17(16)21-27-20-15/h4-8,11,22H,1-3,9-10H2
InChIKeyYHZLFAPSKLHKDU-UHFFFAOYSA-N
MW481.40 g/mol
LogP3.88
Rot. Bonds4

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

N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11271596) has the molecular formula C18H17BrN4O3S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11271596
Molecular FormulaC18H17BrN4O3S2
Molecular Weight481.40 g/mol
Exact Mass479.99
IUPAC NameN-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17BrN4O3S2/c19-12-7-8-14(13(11-12)18(24)23-9-2-1-3-10-23)22-28(25,26)16-6-4-5-15-17(16)21-27-20-15/h4-8,11,22H,1-3,9-10H2
InChIKeyYHZLFAPSKLHKDU-UHFFFAOYSA-N
XLogP3.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.88
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-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11271596) is N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1.
What is the InChIKey of N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is YHZLFAPSKLHKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S2/c19-12-7-8-14(13(11-12)18(24)23-9-2-1-3-10-23)22-28(25,26)16-6-4-5-15-17(16)21-27-20-15/h4-8,11,22H,1-3,9-10H2.
What are the key properties of N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 481.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11271596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).