2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide

C17H16BrN5O4S — CID 4843946

IUPAC2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NN=C(C#N)C(N)=O)cc2)cc1Br
InChIInChI=1S/C17H16BrN5O4S/c1-2-27-16-8-5-12(9-14(16)18)23-28(25,26)13-6-3-11(4-7-13)21-22-15(10-19)17(20)24/h3-9,21,23H,2H2,1H3,(H2,20,24)
InChIKeyRPDCCDYCYUKCST-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.43
Rot. Bonds8

About 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide

2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide (PubChem CID 4843946) has the molecular formula C17H16BrN5O4S and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide
PubChem CID4843946
Molecular FormulaC17H16BrN5O4S
Molecular Weight466.32 g/mol
Exact Mass465.01
IUPAC Name2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NN=C(C#N)C(N)=O)cc2)cc1Br
InChIInChI=1S/C17H16BrN5O4S/c1-2-27-16-8-5-12(9-14(16)18)23-28(25,26)13-6-3-11(4-7-13)21-22-15(10-19)17(20)24/h3-9,21,23H,2H2,1H3,(H2,20,24)
InChIKeyRPDCCDYCYUKCST-UHFFFAOYSA-N
XLogP2.43
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-chloroanilino]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
CID 6218605
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 26641485
4-[[4-ethoxy-3-(hydroxymethyl)phenyl]sulfamoyl]benzamide
CID 47059390
methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
ethyl (2Z)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6285525
3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 37044050
N-(3-chloro-4-ethoxyphenyl)-4-methoxybenzenesulfonamide
CID 110777436
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
CID 97243604
ethyl (2E)-2-cyano-2-[[4-(diethylsulfamoyl)phenyl]hydrazinylidene]acetate
CID 21236975
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
3,4-diethoxy-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 27658093

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide (CID 4843946) is 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide is CCOc1ccc(NS(=O)(=O)c2ccc(NN=C(C#N)C(N)=O)cc2)cc1Br.
What is the InChIKey of 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide?
The InChIKey is RPDCCDYCYUKCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4S/c1-2-27-16-8-5-12(9-14(16)18)23-28(25,26)13-6-3-11(4-7-13)21-22-15(10-19)17(20)24/h3-9,21,23H,2H2,1H3,(H2,20,24).
What are the key properties of 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide?
2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 466.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 4843946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).