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

C17H15ClN4O3S2 — CID 11281656

IUPACN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCC1
InChIInChI=1S/C17H15ClN4O3S2/c18-11-6-7-12(17(23)22-8-1-2-9-22)14(10-11)21-27(24,25)15-5-3-4-13-16(15)20-26-19-13/h3-7,10,21H,1-2,8-9H2
InChIKeyYYYILIJJOPZIKU-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.38
Rot. Bonds4

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

N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11281656) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11281656
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCC1
InChIInChI=1S/C17H15ClN4O3S2/c18-11-6-7-12(17(23)22-8-1-2-9-22)14(10-11)21-27(24,25)15-5-3-4-13-16(15)20-26-19-13/h3-7,10,21H,1-2,8-9H2
InChIKeyYYYILIJJOPZIKU-UHFFFAOYSA-N
XLogP3.38
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.38
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-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11281656) is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCC1.
What is the InChIKey of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is YYYILIJJOPZIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c18-11-6-7-12(17(23)22-8-1-2-9-22)14(10-11)21-27(24,25)15-5-3-4-13-16(15)20-26-19-13/h3-7,10,21H,1-2,8-9H2.
What are the key properties of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 422.92 g/mol, XLogP of 3.38, 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-(pyrrolidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11281656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).