N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

C25H17ClN4O2S — CID 164621613

IUPACN-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C25H17ClN4O2S/c26-25-24(30-33(31,32)20-9-5-2-6-10-20)14-19(15-27-25)18-11-12-23-21(13-18)22(16-28-29-23)17-7-3-1-4-8-17/h1-16,30H
InChIKeyBJBPWDJBVBZXBF-UHFFFAOYSA-N
MW472.96 g/mol
LogP5.81
Rot. Bonds5

About N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 164621613) has the molecular formula C25H17ClN4O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID164621613
Molecular FormulaC25H17ClN4O2S
Molecular Weight472.96 g/mol
Exact Mass472.08
IUPAC NameN-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C25H17ClN4O2S/c26-25-24(30-33(31,32)20-9-5-2-6-10-20)14-19(15-27-25)18-11-12-23-21(13-18)22(16-28-29-23)17-7-3-1-4-8-17/h1-16,30H
InChIKeyBJBPWDJBVBZXBF-UHFFFAOYSA-N
XLogP5.81
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.96
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 164621613) is N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is BJBPWDJBVBZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O2S/c26-25-24(30-33(31,32)20-9-5-2-6-10-20)14-19(15-27-25)18-11-12-23-21(13-18)22(16-28-29-23)17-7-3-1-4-8-17/h1-16,30H.
What are the key properties of N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 472.96 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164621613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).