N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide

C22H23ClN4O2S — CID 22576126

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O2S/c23-19-10-3-4-11-21(19)30(28,29)26-18-9-7-8-17(16-18)20-12-13-22(25-24-20)27-14-5-1-2-6-15-27/h3-4,7-13,16,26H,1-2,5-6,14-15H2
InChIKeyFJZZDOKDPAKJGQ-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.98
Rot. Bonds5

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide (PubChem CID 22576126) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide
PubChem CID22576126
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O2S/c23-19-10-3-4-11-21(19)30(28,29)26-18-9-7-8-17(16-18)20-12-13-22(25-24-20)27-14-5-1-2-6-15-27/h3-4,7-13,16,26H,1-2,5-6,14-15H2
InChIKeyFJZZDOKDPAKJGQ-UHFFFAOYSA-N
XLogP4.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide (CID 22576126) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccccc1Cl.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide?
The InChIKey is FJZZDOKDPAKJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c23-19-10-3-4-11-21(19)30(28,29)26-18-9-7-8-17(16-18)20-12-13-22(25-24-20)27-14-5-1-2-6-15-27/h3-4,7-13,16,26H,1-2,5-6,14-15H2.
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 22576126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).