N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C22H22F3N5O2S — CID 41006216

IUPACN-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)nn2)CC1
InChIInChI=1S/C22H22F3N5O2S/c1-29-11-13-30(14-12-29)21-10-9-20(26-27-21)16-5-7-18(8-6-16)28-33(31,32)19-4-2-3-17(15-19)22(23,24)25/h2-10,15,28H,11-14H2,1H3
InChIKeyNYOVNAUNOHKWHC-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.71
Rot. Bonds5

About N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 41006216) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID41006216
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC NameN-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCN1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)nn2)CC1
InChIInChI=1S/C22H22F3N5O2S/c1-29-11-13-30(14-12-29)21-10-9-20(26-27-21)16-5-7-18(8-6-16)28-33(31,32)19-4-2-3-17(15-19)22(23,24)25/h2-10,15,28H,11-14H2,1H3
InChIKeyNYOVNAUNOHKWHC-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 29043595
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 30596210
3,4-dimethoxy-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 16810402
3-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576153
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 43992920
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
3-methyl-N-[4-[6-(4-methylpiperazin-4-ium-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 7520797
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
3-chloro-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 41006242
N-[4-[6-(4-methylpiperazin-4-ium-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 7520795
4-tert-butyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 121031479
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043584

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 41006216) is N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is CN1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)nn2)CC1.
What is the InChIKey of N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NYOVNAUNOHKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-29-11-13-30(14-12-29)21-10-9-20(26-27-21)16-5-7-18(8-6-16)28-33(31,32)19-4-2-3-17(15-19)22(23,24)25/h2-10,15,28H,11-14H2,1H3.
What are the key properties of N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 477.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 41006216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).