2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate

C18H17BrCl2FN3O4S — CID 18793667

IUPAC2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2c(Cl)cc(S(=O)(=O)F)c(Cl)c2Br)cc1
InChIInChI=1S/C18H17BrCl2FN3O4S/c1-3-25(8-9-29-11(2)26)13-6-4-12(5-7-13)23-24-18-14(20)10-15(30(22,27)28)17(21)16(18)19/h4-7,10H,3,8-9H2,1-2H3/b24-23+
InChIKeyDRSAARFBABAZEC-WCWDXBQESA-N
MW541.23 g/mol
LogP6.22
Rot. Bonds8

About 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate

2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate (PubChem CID 18793667) has the molecular formula C18H17BrCl2FN3O4S and a molecular weight of 541.23 g/mol. Its IUPAC name is 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate
PubChem CID18793667
Molecular FormulaC18H17BrCl2FN3O4S
Molecular Weight541.23 g/mol
Exact Mass538.95
IUPAC Name2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate
SMILESCCN(CCOC(C)=O)c1ccc(/N=N/c2c(Cl)cc(S(=O)(=O)F)c(Cl)c2Br)cc1
InChIInChI=1S/C18H17BrCl2FN3O4S/c1-3-25(8-9-29-11(2)26)13-6-4-12(5-7-13)23-24-18-14(20)10-15(30(22,27)28)17(21)16(18)19/h4-7,10H,3,8-9H2,1-2H3/b24-23+
InChIKeyDRSAARFBABAZEC-WCWDXBQESA-N
XLogP6.22
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.23
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
2-[N-(2-acetyloxyethyl)-4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl acetate
CID 14008825
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate
CID 146159961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate?
The IUPAC name of 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate (CID 18793667) is 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate.
What is the SMILES notation for 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate?
The canonical SMILES for 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate is CCN(CCOC(C)=O)c1ccc(/N=N/c2c(Cl)cc(S(=O)(=O)F)c(Cl)c2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate?
The InChIKey is DRSAARFBABAZEC-WCWDXBQESA-N. The full InChI is InChI=1S/C18H17BrCl2FN3O4S/c1-3-25(8-9-29-11(2)26)13-6-4-12(5-7-13)23-24-18-14(20)10-15(30(22,27)28)17(21)16(18)19/h4-7,10H,3,8-9H2,1-2H3/b24-23+.
What are the key properties of 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate?
2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate has a molecular weight of 541.23 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-3,6-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethylanilino]ethyl acetate is sourced from PubChem (CID 18793667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).