N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

C16H13ClF3N3O2S — CID 57061867

IUPACN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClF3N3O2S/c1-9(24)21-10-2-5-12(6-3-10)23(26)15(25)22-11-4-7-13(14(17)8-11)16(18,19)20/h2-8,26H,1H3,(H,21,24)(H,22,25)
InChIKeyQGOQWQBIGUZGAC-UHFFFAOYSA-N
MW403.81 g/mol
LogP5.20
Rot. Bonds3

About N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (PubChem CID 57061867) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
PubChem CID57061867
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC NameN-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C16H13ClF3N3O2S/c1-9(24)21-10-2-5-12(6-3-10)23(26)15(25)22-11-4-7-13(14(17)8-11)16(18,19)20/h2-8,26H,1H3,(H,21,24)(H,22,25)
InChIKeyQGOQWQBIGUZGAC-UHFFFAOYSA-N
XLogP5.20
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.81
LogP ≤ 55.20
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-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57178259
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57184489
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
N-[4-[(3-chloro-4-methylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57291327
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
CID 57049260
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamoyl-sulfanylamino]phenyl]-2,6-difluorobenzamide
CID 57085382

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (CID 57061867) is N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is CC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The InChIKey is QGOQWQBIGUZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c1-9(24)21-10-2-5-12(6-3-10)23(26)15(25)22-11-4-7-13(14(17)8-11)16(18,19)20/h2-8,26H,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide has a molecular weight of 403.81 g/mol, XLogP of 5.20, 3 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-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is sourced from PubChem (CID 57061867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).