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

C14H12F2N2O2S — CID 81192566

IUPAC4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1
InChIInChI=1S/C14H12F2N2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-21(20)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2,(H2,18,19)
InChIKeyCTTPWMQMUUHMEN-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.95
Rot. Bonds4

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

4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide (PubChem CID 81192566) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
PubChem CID81192566
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1
InChIInChI=1S/C14H12F2N2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-21(20)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2,(H2,18,19)
InChIKeyCTTPWMQMUUHMEN-UHFFFAOYSA-N
XLogP1.95
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.95
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-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
2-[(4-carbamoyl-2-fluorophenyl)methylsulfinyl]acetic acid
CID 60982846
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355
4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102669633
3-[(2-aminophenyl)sulfinylmethyl]-4-fluorobenzamide
CID 61367289
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
4-amino-3-fluorobenzenesulfinic acid
CID 57017127
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The IUPAC name of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide (CID 81192566) is 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide is NC(=O)c1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide?
The InChIKey is CTTPWMQMUUHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-11-5-8(14(18)19)1-2-9(11)7-21(20)10-3-4-13(17)12(16)6-10/h1-6H,7,17H2,(H2,18,19).
What are the key properties of 4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide?
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide has a molecular weight of 310.33 g/mol, XLogP of 1.95, 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-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 81192566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).