N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide

C22H19ClFN3O2S2 — CID 57111879

IUPACN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
SMILESCSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1Cl
InChIInChI=1S/C22H19ClFN3O2S2/c1-13-11-15(8-9-19(13)26-21(28)16-5-3-4-6-18(16)24)27(30)22(29)25-14-7-10-20(31-2)17(23)12-14/h3-12,30H,1-2H3,(H,25,29)(H,26,28)
InChIKeyWQTIHZPZTTWYGE-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.65
Rot. Bonds5

About N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide

N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide (PubChem CID 57111879) has the molecular formula C22H19ClFN3O2S2 and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
PubChem CID57111879
Molecular FormulaC22H19ClFN3O2S2
Molecular Weight476.00 g/mol
Exact Mass475.06
IUPAC NameN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
SMILESCSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1Cl
InChIInChI=1S/C22H19ClFN3O2S2/c1-13-11-15(8-9-19(13)26-21(28)16-5-3-4-6-18(16)24)27(30)22(29)25-14-7-10-20(31-2)17(23)12-14/h3-12,30H,1-2H3,(H,25,29)(H,26,28)
InChIKeyWQTIHZPZTTWYGE-UHFFFAOYSA-N
XLogP6.65
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57085382
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327
N-(2,4-dimethylphenyl)-2-fluorobenzamide
CID 579639
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-2-fluorobenzamide
CID 39185468
2-fluoro-N-(4-hydroxy-2-methylphenyl)benzamide
CID 1234575
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
N-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-2-fluorobenzamide
CID 26682013
2-chloro-N-[4-[(4-chlorobenzoyl)amino]-2-methylphenyl]benzamide
CID 3135769
N-(2-bromo-5-chloro-4-methylphenyl)-2-fluorobenzamide
CID 104723165
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
N-(2,5-dichlorophenyl)-2-methylsulfanylbenzamide
CID 848431

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide (CID 57111879) is N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide is CSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3ccccc3F)c(C)c2)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide?
The InChIKey is WQTIHZPZTTWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S2/c1-13-11-15(8-9-19(13)26-21(28)16-5-3-4-6-18(16)24)27(30)22(29)25-14-7-10-20(31-2)17(23)12-14/h3-12,30H,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide?
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide has a molecular weight of 476.00 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 57111879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).