4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide

C14H12ClFN2O2S — CID 81201890

IUPAC4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H12ClFN2O2S/c15-11-6-10(3-4-13(11)17)21(20)7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7,17H2,(H2,18,19)
InChIKeyPZLAWTQHMLBOOF-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.47
Rot. Bonds4

About 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide

4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide (PubChem CID 81201890) has the molecular formula C14H12ClFN2O2S and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
PubChem CID81201890
Molecular FormulaC14H12ClFN2O2S
Molecular Weight326.78 g/mol
Exact Mass326.03
IUPAC Name4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H12ClFN2O2S/c15-11-6-10(3-4-13(11)17)21(20)7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7,17H2,(H2,18,19)
InChIKeyPZLAWTQHMLBOOF-UHFFFAOYSA-N
XLogP2.47
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81192566
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102669633
4-[(4-amino-3-chlorophenoxy)methyl]-3-fluorobenzamide
CID 62111611
4-[(5-amino-2-chlorophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102670797
2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
CID 60982846
4-chloro-3-fluorobenzamide;hydrochloride
CID 157022559
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
4-benzylsulfinyl-2-chloroaniline
CID 81202131
[2-[(3,4-dichlorophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81333539
4-[(2-chloroanilino)methyl]-3-fluorobenzamide
CID 28581400
3-[(2-aminophenyl)sulfinylmethyl]-4-fluorobenzamide
CID 61367289

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide (CID 81201890) is 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide is NC(=O)c1ccc(CS(=O)c2ccc(N)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The InChIKey is PZLAWTQHMLBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S/c15-11-6-10(3-4-13(11)17)21(20)7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7,17H2,(H2,18,19).
What are the key properties of 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide?
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide has a molecular weight of 326.78 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 81201890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).