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

C24H18Cl2N2O6S — CID 171336757

IUPAC[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc32)cc1OC
InChIInChI=1S/C24H18Cl2N2O6S/c1-31-20-8-3-13(9-22(20)32-2)23-16-6-4-14(10-21(16)33-24(28)17(23)12-27)34-35(29,30)15-5-7-18(25)19(26)11-15/h3-11,23H,28H2,1-2H3
InChIKeyKNZXKNVRHZGFJR-UHFFFAOYSA-N
MW533.39 g/mol
LogP5.00
Rot. Bonds6

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

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate (PubChem CID 171336757) has the molecular formula C24H18Cl2N2O6S and a molecular weight of 533.39 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
PubChem CID171336757
Molecular FormulaC24H18Cl2N2O6S
Molecular Weight533.39 g/mol
Exact Mass532.03
IUPAC Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc32)cc1OC
InChIInChI=1S/C24H18Cl2N2O6S/c1-31-20-8-3-13(9-22(20)32-2)23-16-6-4-14(10-21(16)33-24(28)17(23)12-27)34-35(29,30)15-5-7-18(25)19(26)11-15/h3-11,23H,28H2,1-2H3
InChIKeyKNZXKNVRHZGFJR-UHFFFAOYSA-N
XLogP5.00
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 55.00
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-bromobenzenesulfonate
CID 155942921
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19122725
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
(4S)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133669
(4R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126133664
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122767
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate (CID 171336757) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate?
The InChIKey is KNZXKNVRHZGFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O6S/c1-31-20-8-3-13(9-22(20)32-2)23-16-6-4-14(10-21(16)33-24(28)17(23)12-27)34-35(29,30)15-5-7-18(25)19(26)11-15/h3-11,23H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate?
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate has a molecular weight of 533.39 g/mol, XLogP of 5.00, 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] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 171336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).