N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

C23H20ClN5O2S — CID 164608868

IUPACN-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCC4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C23H20ClN5O2S/c24-23-21(28-32(30,31)18-6-2-1-3-7-18)13-17(14-25-23)16-8-9-20-19(12-16)22(15-26-27-20)29-10-4-5-11-29/h1-3,6-9,12-15,28H,4-5,10-11H2
InChIKeyIWUWOQDIHWHZKE-UHFFFAOYSA-N
MW465.97 g/mol
LogP4.75
Rot. Bonds5

About N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 164608868) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID164608868
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC NameN-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCC4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C23H20ClN5O2S/c24-23-21(28-32(30,31)18-6-2-1-3-7-18)13-17(14-25-23)16-8-9-20-19(12-16)22(15-26-27-20)29-10-4-5-11-29/h1-3,6-9,12-15,28H,4-5,10-11H2
InChIKeyIWUWOQDIHWHZKE-UHFFFAOYSA-N
XLogP4.75
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 164608868) is N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCCC4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is IWUWOQDIHWHZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c24-23-21(28-32(30,31)18-6-2-1-3-7-18)13-17(14-25-23)16-8-9-20-19(12-16)22(15-26-27-20)29-10-4-5-11-29/h1-3,6-9,12-15,28H,4-5,10-11H2.
What are the key properties of N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 465.97 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164608868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).