N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide

C19H15ClF2N2O2S2 — CID 57378104

IUPACN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide
SMILESNc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H15ClF2N2O2S2/c20-13-4-6-18(27-11-12-2-1-3-15(23)8-12)17(9-13)24-28(25,26)19-7-5-14(21)10-16(19)22/h1-10,24H,11,23H2
InChIKeyYIUAWIABRKLFHY-UHFFFAOYSA-N
MW440.92 g/mol
LogP5.29
Rot. Bonds6

About N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide

N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 57378104) has the molecular formula C19H15ClF2N2O2S2 and a molecular weight of 440.92 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide
PubChem CID57378104
Molecular FormulaC19H15ClF2N2O2S2
Molecular Weight440.92 g/mol
Exact Mass440.02
IUPAC NameN-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide
SMILESNc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C19H15ClF2N2O2S2/c20-13-4-6-18(27-11-12-2-1-3-15(23)8-12)17(9-13)24-28(25,26)19-7-5-14(21)10-16(19)22/h1-10,24H,11,23H2
InChIKeyYIUAWIABRKLFHY-UHFFFAOYSA-N
XLogP5.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide (CID 57378104) is N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide is Nc1cccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is YIUAWIABRKLFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O2S2/c20-13-4-6-18(27-11-12-2-1-3-15(23)8-12)17(9-13)24-28(25,26)19-7-5-14(21)10-16(19)22/h1-10,24H,11,23H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide?
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 440.92 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 57378104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).