N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide

C23H17ClF3N5O4S — CID 4844014

IUPACN-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NN=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3N5O4S/c1-36-21-8-3-2-7-18(21)32-37(34,35)16-9-10-17(24)19(12-16)30-31-20(13-28)22(33)29-15-6-4-5-14(11-15)23(25,26)27/h2-12,30,32H,1H3,(H,29,33)
InChIKeyLMZVQLXSZBVKPZ-UHFFFAOYSA-N
MW551.93 g/mol
LogP5.10
Rot. Bonds8

About N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide

N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide (PubChem CID 4844014) has the molecular formula C23H17ClF3N5O4S and a molecular weight of 551.93 g/mol. Its IUPAC name is N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
PubChem CID4844014
Molecular FormulaC23H17ClF3N5O4S
Molecular Weight551.93 g/mol
Exact Mass551.06
IUPAC NameN-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NN=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H17ClF3N5O4S/c1-36-21-8-3-2-7-18(21)32-37(34,35)16-9-10-17(24)19(12-16)30-31-20(13-28)22(33)29-15-6-4-5-14(11-15)23(25,26)27/h2-12,30,32H,1H3,(H,29,33)
InChIKeyLMZVQLXSZBVKPZ-UHFFFAOYSA-N
XLogP5.10
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 55.10
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

methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
3-[[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1356397
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxy-3-methylbenzenesulfonamide
CID 5162311
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 26593108
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
2-cyano-N-[2-[(2-cyano-3-phenylprop-2-enoyl)amino]-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5015167
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870947
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126070332
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 2332788

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The IUPAC name of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide (CID 4844014) is N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide.
What is the SMILES notation for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The canonical SMILES for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide is COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NN=C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
The InChIKey is LMZVQLXSZBVKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O4S/c1-36-21-8-3-2-7-18(21)32-37(34,35)16-9-10-17(24)19(12-16)30-31-20(13-28)22(33)29-15-6-4-5-14(11-15)23(25,26)27/h2-12,30,32H,1H3,(H,29,33).
What are the key properties of N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide?
N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide has a molecular weight of 551.93 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxo-2-[3-(trifluoromethyl)anilino]ethanimidoyl cyanide is sourced from PubChem (CID 4844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).