4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide

C27H19Cl2FN6O3S — CID 136960338

IUPAC4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(NC/C(=N/c2cc(F)cc(Cl)c2)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H19Cl2FN6O3S/c28-19-10-8-17(9-11-19)27(37)35-26(33-22-13-20(29)12-21(30)14-22)16-32-24-6-3-7-25(34-24)36-40(38,39)23-5-2-1-4-18(23)15-31/h1-14H,16H2,(H2,32,34,36)(H,33,35,37)
InChIKeyINLOWLJDCUNJQN-UHFFFAOYSA-N
MW597.46 g/mol
LogP5.77
Rot. Bonds8

About 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide (PubChem CID 136960338) has the molecular formula C27H19Cl2FN6O3S and a molecular weight of 597.46 g/mol. Its IUPAC name is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide
PubChem CID136960338
Molecular FormulaC27H19Cl2FN6O3S
Molecular Weight597.46 g/mol
Exact Mass596.06
IUPAC Name4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(NC/C(=N/c2cc(F)cc(Cl)c2)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C27H19Cl2FN6O3S/c28-19-10-8-17(9-11-19)27(37)35-26(33-22-13-20(29)12-21(30)14-22)16-32-24-6-3-7-25(34-24)36-40(38,39)23-5-2-1-4-18(23)15-31/h1-14H,16H2,(H2,32,34,36)(H,33,35,37)
InChIKeyINLOWLJDCUNJQN-UHFFFAOYSA-N
XLogP5.77
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide 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

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide
CID 137153907
N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanobenzenesulfonamide
CID 3451812
N-(2-chloro-4-fluorophenyl)-2-cyanobenzenesulfonamide
CID 26969917
N-(6-chloro-2-pyridinyl)-2,5-difluorobenzenesulfonamide
CID 104821362
4-chloro-N-[2-[(6-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 133392057
2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 2579215
N-(5-chloro-2-hydroxy-3-methylphenyl)-2-cyanobenzenesulfonamide
CID 115663122
2-cyano-N-(2-fluoro-6-methylphenyl)benzenesulfonamide
CID 104705303
4-[[(2-cyanophenyl)sulfonylamino]methyl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 18208923
6-[(2-chloro-4-fluorophenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63643790
N-(3-chloro-2-fluorophenyl)-2-[(2-cyanophenyl)sulfonylamino]acetamide
CID 9146475
N-(4-acetylphenyl)-2-cyanobenzenesulfonamide
CID 40655133

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide (CID 136960338) is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide is N#Cc1ccccc1S(=O)(=O)Nc1cccc(NC/C(=N/c2cc(F)cc(Cl)c2)NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide?
The InChIKey is INLOWLJDCUNJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2FN6O3S/c28-19-10-8-17(9-11-19)27(37)35-26(33-22-13-20(29)12-21(30)14-22)16-32-24-6-3-7-25(34-24)36-40(38,39)23-5-2-1-4-18(23)15-31/h1-14H,16H2,(H2,32,34,36)(H,33,35,37).
What are the key properties of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide?
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide has a molecular weight of 597.46 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide is sourced from PubChem (CID 136960338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).