N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide

C13H9Cl2FN2OS — CID 144778756

IUPACN-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide
SMILESNSc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2F)c1
InChIInChI=1S/C13H9Cl2FN2OS/c14-10-5-9(12(16)6-11(10)15)13(19)18-7-2-1-3-8(4-7)20-17/h1-6H,17H2,(H,18,19)
InChIKeyJRPHLGQJYWFURW-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.35
Rot. Bonds3

About N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide

N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide (PubChem CID 144778756) has the molecular formula C13H9Cl2FN2OS and a molecular weight of 331.20 g/mol. Its IUPAC name is N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide
PubChem CID144778756
Molecular FormulaC13H9Cl2FN2OS
Molecular Weight331.20 g/mol
Exact Mass329.98
IUPAC NameN-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide
SMILESNSc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2F)c1
InChIInChI=1S/C13H9Cl2FN2OS/c14-10-5-9(12(16)6-11(10)15)13(19)18-7-2-1-3-8(4-7)20-17/h1-6H,17H2,(H,18,19)
InChIKeyJRPHLGQJYWFURW-UHFFFAOYSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2,5-difluoro-N-(3-hydroxyphenyl)benzamide
CID 82771176
N-(3-acetylphenyl)-4-chloro-2,5-difluorobenzamide
CID 82773116
2-amino-3-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 115539942
2,4-difluoro-N-(3-methylsulfanylphenyl)benzamide
CID 4802933
4-chloro-N-(4-chloro-3-hydroxyphenyl)-2,5-difluorobenzamide
CID 82772330
2-chloro-4,5-difluoro-N-(3-hydroxyphenyl)benzamide
CID 78783752
4-bromo-2-fluoro-N-(3-methylsulfanylphenyl)benzamide
CID 9072559
N-(3-chlorophenyl)-2-fluorobenzamide
CID 531935
5-amino-2-bromo-4-fluoro-N-(3-methylsulfanylphenyl)benzamide
CID 62816107
N-(3-acetamidophenyl)-3-chloro-4-fluorobenzamide
CID 110764762
2-amino-N-(3-chlorophenyl)-3-fluorobenzamide
CID 62650234
N-(3,4-dichlorophenyl)-3-fluoro-2-hydrazinylbenzamide
CID 62660094

Frequently Asked Questions

What is the IUPAC name of N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide?
The IUPAC name of N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide (CID 144778756) is N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide.
What is the SMILES notation for N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide?
The canonical SMILES for N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide is NSc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2F)c1.
What is the InChIKey of N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide?
The InChIKey is JRPHLGQJYWFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2OS/c14-10-5-9(12(16)6-11(10)15)13(19)18-7-2-1-3-8(4-7)20-17/h1-6H,17H2,(H,18,19).
What are the key properties of N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide?
N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide has a molecular weight of 331.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminosulfanylphenyl)-4,5-dichloro-2-fluorobenzamide is sourced from PubChem (CID 144778756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).