N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide

C16H21Cl2FN6O5S2 — CID 88721475

IUPACN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCCNC(=O)NC(=O)/C(C#N)=N/OC.CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H11Cl2FN2O2S2.C7H10N4O3/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3-7H,1-2H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+
InChIKeyDUKMADCLUVMIOG-QCXXUTHXSA-N
MW531.42 g/mol
LogP2.36
Rot. Bonds8

About N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide

N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide (PubChem CID 88721475) has the molecular formula C16H21Cl2FN6O5S2 and a molecular weight of 531.42 g/mol. Its IUPAC name is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
PubChem CID88721475
Molecular FormulaC16H21Cl2FN6O5S2
Molecular Weight531.42 g/mol
Exact Mass530.04
IUPAC NameN-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
SMILESCCNC(=O)NC(=O)/C(C#N)=N/OC.CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H11Cl2FN2O2S2.C7H10N4O3/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3-7H,1-2H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+
InChIKeyDUKMADCLUVMIOG-QCXXUTHXSA-N
XLogP2.36
TPSA144.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)-4-methylaniline
CID 87802579
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 87993525
(2-cyano-2-methoxyiminoacetyl)carbamic acid
CID 91248442
N-[dichloro(fluoro)methyl]sulfanyl-3-(dimethylamino)-N-phenylprop-2-ene-1-sulfonamide
CID 174724382
N-[dichloro(fluoro)methyl]sulfanyl-N-phenylbenzenesulfonamide
CID 151441477
(1Z)-2-[(5-chloro-2-pyridinyl)amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 134122207
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
CID 23274937
methyl 2-[phenyl(1,1,2,2-tetrachloroethylsulfanyl)sulfamoyl]acetate
CID 12769294
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
CID 23275236
N-methoxy-2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethanimidoyl cyanide
CID 54155508
N-(ethylcarbamoyl)benzamide
CID 23273840

Frequently Asked Questions

What is the IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide (CID 88721475) is N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide is CCNC(=O)NC(=O)/C(C#N)=N/OC.CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
The InChIKey is DUKMADCLUVMIOG-QCXXUTHXSA-N. The full InChI is InChI=1S/C9H11Cl2FN2O2S2.C7H10N4O3/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3-7H,1-2H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+.
What are the key properties of N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide?
N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide has a molecular weight of 531.42 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline;(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 88721475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).