N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide

C22H21Cl3N4O2S — CID 121031462

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O2S/c23-17-13-19(25)21(14-18(17)24)32(30,31)28-16-7-5-15(6-8-16)20-9-10-22(27-26-20)29-11-3-1-2-4-12-29/h5-10,13-14,28H,1-4,11-12H2
InChIKeyRANALSWRSVZPIA-UHFFFAOYSA-N
MW511.86 g/mol
LogP6.28
Rot. Bonds5

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide (PubChem CID 121031462) has the molecular formula C22H21Cl3N4O2S and a molecular weight of 511.86 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
PubChem CID121031462
Molecular FormulaC22H21Cl3N4O2S
Molecular Weight511.86 g/mol
Exact Mass510.05
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O2S/c23-17-13-19(25)21(14-18(17)24)32(30,31)28-16-7-5-15(6-8-16)20-9-10-22(27-26-20)29-11-3-1-2-4-12-29/h5-10,13-14,28H,1-4,11-12H2
InChIKeyRANALSWRSVZPIA-UHFFFAOYSA-N
XLogP6.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 41349100
2,5-difluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 26843103
3-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576153
2,5-dichloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 41006096
2,4-dimethoxy-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 26843026
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26843009
2-chloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 22576015
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043584
5-ethyl-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]thiophene-2-sulfonamide
CID 26843024
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 29043555
3-chloro-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 41006242

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide (CID 121031462) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is RANALSWRSVZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2S/c23-17-13-19(25)21(14-18(17)24)32(30,31)28-16-7-5-15(6-8-16)20-9-10-22(27-26-20)29-11-3-1-2-4-12-29/h5-10,13-14,28H,1-4,11-12H2.
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 511.86 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 121031462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).