2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

C21H16ClN3O5S2 — CID 58962427

IUPAC2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1csc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIInChI=1S/C21H16ClN3O5S2/c1-12-7-15(32(23,28)29)4-5-17(12)25-20(26)10-30-18-6-3-13(22)8-16(18)21(27)19-9-14(24-2)11-31-19/h3-9,11H,10H2,1H3,(H,25,26)(H2,23,28,29)
InChIKeyMEZQCPRNYWRJFZ-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.16
Rot. Bonds7

About 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide

2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (PubChem CID 58962427) has the molecular formula C21H16ClN3O5S2 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
PubChem CID58962427
Molecular FormulaC21H16ClN3O5S2
Molecular Weight489.96 g/mol
Exact Mass489.02
IUPAC Name2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
SMILES[C-]#[N+]c1csc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIInChI=1S/C21H16ClN3O5S2/c1-12-7-15(32(23,28)29)4-5-17(12)25-20(26)10-30-18-6-3-13(22)8-16(18)21(27)19-9-14(24-2)11-31-19/h3-9,11H,10H2,1H3,(H,25,26)(H2,23,28,29)
InChIKeyMEZQCPRNYWRJFZ-UHFFFAOYSA-N
XLogP4.16
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide 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

2-[4-chloro-2-(3-chloro-5-isocyanobenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 23596816
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
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 3907497
2-[4-chloro-2-[(2,4-dimethylphenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56658120
2-[4-chloro-2-[(3-fluorophenyl)-hydroxymethyl]phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56682035
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-(cyclopropylsulfamoyl)-2-methylphenyl]acetamide
CID 58962489
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[2-methyl-4-(pyridin-4-ylmethylsulfamoyl)phenyl]acetamide
CID 58962429
N-[4-(acetylsulfamoyl)-2-methylphenyl]-2-[4-chloro-2-(3-chloro-2-cyanobenzoyl)phenoxy]acetamide
CID 91405841
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide (CID 58962427) is 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is [C-]#[N+]c1csc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1.
What is the InChIKey of 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
The InChIKey is MEZQCPRNYWRJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5S2/c1-12-7-15(32(23,28)29)4-5-17(12)25-20(26)10-30-18-6-3-13(22)8-16(18)21(27)19-9-14(24-2)11-31-19/h3-9,11H,10H2,1H3,(H,25,26)(H2,23,28,29).
What are the key properties of 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide?
2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide has a molecular weight of 489.96 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-isocyanothiophene-2-carbonyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 58962427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).