2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C23H17Cl2N3O5S — CID 23596816

IUPAC2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIInChI=1S/C23H17Cl2N3O5S/c1-13-7-18(34(26,31)32)4-5-20(13)28-22(29)12-33-21-6-3-15(24)11-19(21)23(30)14-8-16(25)10-17(9-14)27-2/h3-11H,12H2,1H3,(H,28,29)(H2,26,31,32)
InChIKeyWKOHDCDMYYISEE-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.75
Rot. Bonds7

About 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 23596816) has the molecular formula C23H17Cl2N3O5S and a molecular weight of 518.38 g/mol. Its IUPAC name is 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID23596816
Molecular FormulaC23H17Cl2N3O5S
Molecular Weight518.38 g/mol
Exact Mass517.03
IUPAC Name2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIInChI=1S/C23H17Cl2N3O5S/c1-13-7-18(34(26,31)32)4-5-20(13)28-22(29)12-33-21-6-3-15(24)11-19(21)23(30)14-8-16(25)10-17(9-14)27-2/h3-11H,12H2,1H3,(H,28,29)(H2,26,31,32)
InChIKeyWKOHDCDMYYISEE-UHFFFAOYSA-N
XLogP4.75
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962427
2-[4-chloro-2-[4-isocyano-2-(trifluoromethyl)benzoyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 58962683
2-[4-chloro-2-(1,3-thiazole-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23149112
N-[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonyl-2-methylpropanamide
CID 10303876
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
2-[4-chloro-2-[(2,4-dimethylphenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56658120
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(3-sulfamoylpropoxy)phenyl]acetamide
CID 162577845
2-(2-benzoyl-4-chlorophenoxy)-N-(2-methylphenyl)acetamide;ethane
CID 142824393
tert-butyl N-[1-[[4-[[2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 23596871
2-[4-chloro-2-[(3-fluorophenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56682035

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 23596816) is 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is [C-]#[N+]c1cc(Cl)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1.
What is the InChIKey of 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is WKOHDCDMYYISEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5S/c1-13-7-18(34(26,31)32)4-5-20(13)28-22(29)12-33-21-6-3-15(24)11-19(21)23(30)14-8-16(25)10-17(9-14)27-2/h3-11H,12H2,1H3,(H,28,29)(H2,26,31,32).
What are the key properties of 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 518.38 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 23596816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).