N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C23H23F3N4O3S — CID 29043584

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)33-19-9-11-20(12-10-19)34(31,32)29-18-7-5-17(6-8-18)21-13-14-22(28-27-21)30-15-3-1-2-4-16-30/h5-14,29H,1-4,15-16H2
InChIKeyPDJIEDCVHQNPLZ-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.22
Rot. Bonds6

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 29043584) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID29043584
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3S/c24-23(25,26)33-19-9-11-20(12-10-19)34(31,32)29-18-7-5-17(6-8-18)21-13-14-22(28-27-21)30-15-3-1-2-4-16-30/h5-14,29H,1-4,15-16H2
InChIKeyPDJIEDCVHQNPLZ-UHFFFAOYSA-N
XLogP5.22
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043611
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
4-methoxy-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 26843069
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26843009
2,4-dimethoxy-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 26843026
N-[4-(6-propoxypyridazin-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 41349150
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
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4,5-trichlorobenzenesulfonamide
CID 121031462
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 29043555
4-tert-butyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 121031479
2,3-dichloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 41349100

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 29043584) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PDJIEDCVHQNPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c24-23(25,26)33-19-9-11-20(12-10-19)34(31,32)29-18-7-5-17(6-8-18)21-13-14-22(28-27-21)30-15-3-1-2-4-16-30/h5-14,29H,1-4,15-16H2.
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 492.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 29043584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).