N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide

C22H19ClN4O3S — CID 57049260

IUPACN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-14(28)24-16-7-9-17(10-8-16)25-22(30)27(31)18-11-12-20(19(23)13-18)26-21(29)15-5-3-2-4-6-15/h2-13,31H,1H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyGLPXNNALUYDCEE-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.43
Rot. Bonds5

About N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide

N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide (PubChem CID 57049260) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
PubChem CID57049260
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC NameN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3)c(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-14(28)24-16-7-9-17(10-8-16)25-22(30)27(31)18-11-12-20(19(23)13-18)26-21(29)15-5-3-2-4-6-15/h2-13,31H,1H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyGLPXNNALUYDCEE-UHFFFAOYSA-N
XLogP5.43
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide
CID 57102273
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
4-benzamido-N-(2-chloro-4-fluorophenyl)benzamide
CID 30705488
N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57178259
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
3-[(4-acetamidobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38957858
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
CID 57111879
N-(2,5-dichloro-4-methylphenyl)benzamide
CID 115761007
4-benzamido-3-chlorobenzenediazonium chloride
CID 71334020

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide?
The IUPAC name of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide (CID 57049260) is N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide.
What is the SMILES notation for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide?
The canonical SMILES for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide is CC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide?
The InChIKey is GLPXNNALUYDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-14(28)24-16-7-9-17(10-8-16)25-22(30)27(31)18-11-12-20(19(23)13-18)26-21(29)15-5-3-2-4-6-15/h2-13,31H,1H3,(H,24,28)(H,25,30)(H,26,29).
What are the key properties of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide?
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide has a molecular weight of 454.94 g/mol, XLogP of 5.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide is sourced from PubChem (CID 57049260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).