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

C21H16ClF2N3O2S — CID 57291327

IUPACN-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
SMILESCc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF2N3O2S/c1-12-5-6-14(11-16(12)22)26-21(29)27(30)15-9-7-13(8-10-15)25-20(28)19-17(23)3-2-4-18(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29)
InChIKeyAJHSZLVOZJGDNA-UHFFFAOYSA-N
MW447.89 g/mol
LogP6.06
Rot. Bonds4

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

N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide (PubChem CID 57291327) has the molecular formula C21H16ClF2N3O2S and a molecular weight of 447.89 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
PubChem CID57291327
Molecular FormulaC21H16ClF2N3O2S
Molecular Weight447.89 g/mol
Exact Mass447.06
IUPAC NameN-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
SMILESCc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl
InChIInChI=1S/C21H16ClF2N3O2S/c1-12-5-6-14(11-16(12)22)26-21(29)27(30)15-9-7-13(8-10-15)25-20(28)19-17(23)3-2-4-18(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29)
InChIKeyAJHSZLVOZJGDNA-UHFFFAOYSA-N
XLogP6.06
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-chloro-4-methylphenyl)carbamoyl]-2,6-difluorobenzamide
CID 23276007
2,6-difluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64794940
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
1-(3-chloro-4-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108991867
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]-2-methylphenyl]-2-fluorobenzamide
CID 57111879
6-N-(3-chloro-4-methylphenyl)-2-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100769
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide (CID 57291327) is N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide is Cc1ccc(NC(=O)N(S)c2ccc(NC(=O)c3c(F)cccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
The InChIKey is AJHSZLVOZJGDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2S/c1-12-5-6-14(11-16(12)22)26-21(29)27(30)15-9-7-13(8-10-15)25-20(28)19-17(23)3-2-4-18(19)24/h2-11,30H,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide?
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide has a molecular weight of 447.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57291327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).