[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate

C24H19BrN2O6S — CID 155942921

IUPAC[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(Br)c4)ccc32)cc1OC
InChIInChI=1S/C24H19BrN2O6S/c1-30-20-9-6-14(10-22(20)31-2)23-18-8-7-16(12-21(18)32-24(27)19(23)13-26)33-34(28,29)17-5-3-4-15(25)11-17/h3-12,23H,27H2,1-2H3
InChIKeyQVYKMFZJRMLEHL-UHFFFAOYSA-N
MW543.40 g/mol
LogP4.45
Rot. Bonds6

About [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate (PubChem CID 155942921) has the molecular formula C24H19BrN2O6S and a molecular weight of 543.40 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate
PubChem CID155942921
Molecular FormulaC24H19BrN2O6S
Molecular Weight543.40 g/mol
Exact Mass542.01
IUPAC Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(Br)c4)ccc32)cc1OC
InChIInChI=1S/C24H19BrN2O6S/c1-30-20-9-6-14(10-22(20)31-2)23-18-8-7-16(12-21(18)32-24(27)19(23)13-26)33-34(28,29)17-5-3-4-15(25)11-17/h3-12,23H,27H2,1-2H3
InChIKeyQVYKMFZJRMLEHL-UHFFFAOYSA-N
XLogP4.45
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
CID 171336757
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128538
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 95167191
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122767
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613732
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19122725
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate (CID 155942921) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(Br)c4)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate?
The InChIKey is QVYKMFZJRMLEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O6S/c1-30-20-9-6-14(10-22(20)31-2)23-18-8-7-16(12-21(18)32-24(27)19(23)13-26)33-34(28,29)17-5-3-4-15(25)11-17/h3-12,23H,27H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate?
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate has a molecular weight of 543.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate is sourced from PubChem (CID 155942921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).