4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline

C17H19ClF3N5O2S — CID 20650715

IUPAC4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(N=S(=O)(CF)OC(F)F)c1
InChIInChI=1S/C17H19ClF3N5O2S/c1-3-26(4-2)13-6-7-14(23-24-16-8-5-12(18)10-22-16)15(9-13)25-29(27,11-19)28-17(20)21/h5-10,17H,3-4,11H2,1-2H3/b24-23+
InChIKeyQXLDEOPWEKBVMK-WCWDXBQESA-N
MW449.89 g/mol
LogP6.18
Rot. Bonds9

About 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline

4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline (PubChem CID 20650715) has the molecular formula C17H19ClF3N5O2S and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline
PubChem CID20650715
Molecular FormulaC17H19ClF3N5O2S
Molecular Weight449.89 g/mol
Exact Mass449.09
IUPAC Name4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(N=S(=O)(CF)OC(F)F)c1
InChIInChI=1S/C17H19ClF3N5O2S/c1-3-26(4-2)13-6-7-14(23-24-16-8-5-12(18)10-22-16)15(9-13)25-29(27,11-19)28-17(20)21/h5-10,17H,3-4,11H2,1-2H3/b24-23+
InChIKeyQXLDEOPWEKBVMK-WCWDXBQESA-N
XLogP6.18
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 20650705
N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650745
2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenolate;cobalt;hydrochloride
CID 170845642
[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650765
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
CID 23260744
1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate
CID 171382408
sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
CID 135528952
CID 137221730
CID 137221730
3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 89078711

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline?
The IUPAC name of 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline (CID 20650715) is 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline.
What is the SMILES notation for 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline?
The canonical SMILES for 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline is CCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(N=S(=O)(CF)OC(F)F)c1.
What is the InChIKey of 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline?
The InChIKey is QXLDEOPWEKBVMK-WCWDXBQESA-N. The full InChI is InChI=1S/C17H19ClF3N5O2S/c1-3-26(4-2)13-6-7-14(23-24-16-8-5-12(18)10-22-16)15(9-13)25-29(27,11-19)28-17(20)21/h5-10,17H,3-4,11H2,1-2H3/b24-23+.
What are the key properties of 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline?
4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline has a molecular weight of 449.89 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline is sourced from PubChem (CID 20650715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).