N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C21H20F3N5O2S — CID 122354626

IUPACN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)15-4-3-5-19(12-15)32(30,31)28-17-8-6-16(7-9-17)26-20-13-18(14-25-27-20)29-10-1-2-11-29/h3-9,12-14,28H,1-2,10-11H2,(H,26,27)
InChIKeyCFTQXIWELCBNEZ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.64
Rot. Bonds6

About N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 122354626) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID122354626
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)15-4-3-5-19(12-15)32(30,31)28-17-8-6-16(7-9-17)26-20-13-18(14-25-27-20)29-10-1-2-11-29/h3-9,12-14,28H,1-2,10-11H2,(H,26,27)
InChIKeyCFTQXIWELCBNEZ-UHFFFAOYSA-N
XLogP4.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-phenyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354613
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 122354823
4-cyano-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354871
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121032489
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 7202474
N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]-4-phenylbenzenesulfonamide
CID 122355000
4-methoxy-2,5-dimethyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122354618
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-(6-chloro-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3851411
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 71807329
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 122354626) is N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CFTQXIWELCBNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)15-4-3-5-19(12-15)32(30,31)28-17-8-6-16(7-9-17)26-20-13-18(14-25-27-20)29-10-1-2-11-29/h3-9,12-14,28H,1-2,10-11H2,(H,26,27).
What are the key properties of N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 463.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122354626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).