N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

C16H17ClF3N5O2S — CID 20650745

IUPACN-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O2S/c1-3-25(4-2)12-6-7-13(22-23-15-8-5-11(17)10-21-15)14(9-12)24-28(26,27)16(18,19)20/h5-10,24H,3-4H2,1-2H3/b23-22+
InChIKeyVZZOMUKNBJEENT-GHVJWSGMSA-N
MW435.86 g/mol
LogP5.26
Rot. Bonds7

About N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20650745) has the molecular formula C16H17ClF3N5O2S and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20650745
Molecular FormulaC16H17ClF3N5O2S
Molecular Weight435.86 g/mol
Exact Mass435.07
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N5O2S/c1-3-25(4-2)12-6-7-13(22-23-15-8-5-11(17)10-21-15)14(9-12)24-28(26,27)16(18,19)20/h5-10,24H,3-4H2,1-2H3/b23-22+
InChIKeyVZZOMUKNBJEENT-GHVJWSGMSA-N
XLogP5.26
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenolate;cobalt;hydrochloride
CID 170845642
4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline
CID 20650715
[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699076
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(diethylamino)pyridine-2-carboxamide
CID 109194819
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
N-[4-chloro-2-(N-ethoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 90883012
1-[5-(diethylamino)-2-(pyrimidin-2-yldiazenyl)phenyl]-2,2,2-trifluoroethanone
CID 20728771
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 162284407
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
N-[5-(diethylamino)-2-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]acetamide
CID 102191514

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 20650745) is N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is CCN(CC)c1ccc(/N=N/c2ccc(Cl)cn2)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VZZOMUKNBJEENT-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2S/c1-3-25(4-2)12-6-7-13(22-23-15-8-5-11(17)10-21-15)14(9-12)24-28(26,27)16(18,19)20/h5-10,24H,3-4H2,1-2H3/b23-22+.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 435.86 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20650745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).