N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide

C21H16ClF2N3O2S2 — CID 57085382

IUPACN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
SMILESCSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF2N3O2S2/c1-31-18-10-7-13(11-15(18)22)26-21(29)27(30)14-8-5-12(6-9-14)25-20(28)19-16(23)3-2-4-17(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29)
InChIKeySGCIENVJSUONNG-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.48
Rot. Bonds5

About N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide

N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide (PubChem CID 57085382) has the molecular formula C21H16ClF2N3O2S2 and a molecular weight of 479.96 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
PubChem CID57085382
Molecular FormulaC21H16ClF2N3O2S2
Molecular Weight479.96 g/mol
Exact Mass479.03
IUPAC NameN-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
SMILESCSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF2N3O2S2/c1-31-18-10-7-13(11-15(18)22)26-21(29)27(30)14-8-5-12(6-9-14)25-20(28)19-16(23)3-2-4-17(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29)
InChIKeySGCIENVJSUONNG-UHFFFAOYSA-N
XLogP6.48
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.48
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-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
CID 57111879
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-2,3-difluorobenzamide
CID 56987356
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
N-[4-(2,5-dichlorophenyl)phenyl]-2,6-difluorobenzamide
CID 11222663
2-bromo-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 115678055
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide (CID 57085382) is N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide is CSc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The InChIKey is SGCIENVJSUONNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2S2/c1-31-18-10-7-13(11-15(18)22)26-21(29)27(30)14-8-5-12(6-9-14)25-20(28)19-16(23)3-2-4-17(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide has a molecular weight of 479.96 g/mol, XLogP of 6.48, 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]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).