3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride

C16H17ClFN3O2S — CID 101349793

IUPAC3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFN3O2S/c1-3-21(4-2)13-7-5-12(6-8-13)19-20-16-10-9-14(11-15(16)17)24(18,22)23/h5-11H,3-4H2,1-2H3/b20-19+
InChIKeyHVWBMZNXSHPHEC-FMQUCBEESA-N
MW369.85 g/mol
LogP5.26
Rot. Bonds6

About 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride

3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride (PubChem CID 101349793) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
PubChem CID101349793
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFN3O2S/c1-3-21(4-2)13-7-5-12(6-8-13)19-20-16-10-9-14(11-15(16)17)24(18,22)23/h5-11H,3-4H2,1-2H3/b20-19+
InChIKeyHVWBMZNXSHPHEC-FMQUCBEESA-N
XLogP5.26
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
CID 23260744
3-chloro-4-[(1,5-dimethylpyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 89078711
4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 18720661
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
CID 139145603
sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
CID 23702673
2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate
CID 18793667
4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
CID 176786518

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride?
The IUPAC name of 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride (CID 101349793) is 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride is CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride?
The InChIKey is HVWBMZNXSHPHEC-FMQUCBEESA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c1-3-21(4-2)13-7-5-12(6-8-13)19-20-16-10-9-14(11-15(16)17)24(18,22)23/h5-11H,3-4H2,1-2H3/b20-19+.
What are the key properties of 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride?
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride has a molecular weight of 369.85 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 101349793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).