[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate

C22H13ClFN3O6S — CID 166597324

IUPAC[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate
SMILESN#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClFN3O6S/c23-17-2-1-3-18(24)21(17)20-15-9-6-13(10-19(15)32-22(26)16(20)11-25)33-34(30,31)14-7-4-12(5-8-14)27(28)29/h1-10,20H,26H2
InChIKeyXEUJGPQMQPLRPW-UHFFFAOYSA-N
MW501.88 g/mol
LogP4.37
Rot. Bonds5

About [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate

[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate (PubChem CID 166597324) has the molecular formula C22H13ClFN3O6S and a molecular weight of 501.88 g/mol. Its IUPAC name is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate
PubChem CID166597324
Molecular FormulaC22H13ClFN3O6S
Molecular Weight501.88 g/mol
Exact Mass501.02
IUPAC Name[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate
SMILESN#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClFN3O6S/c23-17-2-1-3-18(24)21(17)20-15-9-6-13(10-19(15)32-22(26)16(20)11-25)33-34(30,31)14-7-4-12(5-8-14)27(28)29/h1-10,20H,26H2
InChIKeyXEUJGPQMQPLRPW-UHFFFAOYSA-N
XLogP4.37
TPSA145.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.88
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 171691965
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124058
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19124090
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128960

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate (CID 166597324) is [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate is N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1c(F)cccc1Cl.
What is the InChIKey of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
The InChIKey is XEUJGPQMQPLRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O6S/c23-17-2-1-3-18(24)21(17)20-15-9-6-13(10-19(15)32-22(26)16(20)11-25)33-34(30,31)14-7-4-12(5-8-14)27(28)29/h1-10,20H,26H2.
What are the key properties of [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate?
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate has a molecular weight of 501.88 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 166597324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).