4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide

C26H17Cl2FN6O3S — CID 137153907

IUPAC4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(N=C(NC(=O)c2ccc(Cl)cc2)Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C26H17Cl2FN6O3S/c27-18-10-8-16(9-11-18)25(36)34-26(31-21-13-19(28)12-20(29)14-21)33-23-6-3-7-24(32-23)35-39(37,38)22-5-2-1-4-17(22)15-30/h1-14H,(H3,31,32,33,34,35,36)
InChIKeyIAEMLMMQKDWCCO-UHFFFAOYSA-N
MW583.43 g/mol
LogP5.73
Rot. Bonds6

About 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide (PubChem CID 137153907) has the molecular formula C26H17Cl2FN6O3S and a molecular weight of 583.43 g/mol. Its IUPAC name is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide
PubChem CID137153907
Molecular FormulaC26H17Cl2FN6O3S
Molecular Weight583.43 g/mol
Exact Mass582.04
IUPAC Name4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(N=C(NC(=O)c2ccc(Cl)cc2)Nc2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C26H17Cl2FN6O3S/c27-18-10-8-16(9-11-18)25(36)34-26(31-21-13-19(28)12-20(29)14-21)33-23-6-3-7-24(32-23)35-39(37,38)22-5-2-1-4-17(22)15-30/h1-14H,(H3,31,32,33,34,35,36)
InChIKeyIAEMLMMQKDWCCO-UHFFFAOYSA-N
XLogP5.73
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[N-(3-chloro-5-fluorophenyl)-C-[[[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]amino]methyl]carbonimidoyl]benzamide
CID 136960338
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 137037584
N-(4-acetylphenyl)-2-cyanobenzenesulfonamide
CID 40655133
N-(2-chloro-4-fluorophenyl)-2-cyanobenzenesulfonamide
CID 26969917
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
N-(6-chloro-2-pyridinyl)-2,5-difluorobenzenesulfonamide
CID 104821362
N-(3-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 135306683
8-cyano-N-(4-fluorophenyl)naphthalene-1-sulfonamide
CID 629814
N-[N-(3-chloro-5-fluorophenyl)-N'-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 137141235
4-[(2-cyanophenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 109061815
2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 2579215
2-cyano-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856654

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide (CID 137153907) is 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide is N#Cc1ccccc1S(=O)(=O)Nc1cccc(N=C(NC(=O)c2ccc(Cl)cc2)Nc2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide?
The InChIKey is IAEMLMMQKDWCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN6O3S/c27-18-10-8-16(9-11-18)25(36)34-26(31-21-13-19(28)12-20(29)14-21)33-23-6-3-7-24(32-23)35-39(37,38)22-5-2-1-4-17(22)15-30/h1-14H,(H3,31,32,33,34,35,36).
What are the key properties of 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide?
4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide has a molecular weight of 583.43 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[6-[(2-cyanophenyl)sulfonylamino]-2-pyridinyl]carbamimidoyl]benzamide is sourced from PubChem (CID 137153907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).