3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide

C14H12ClFN2OS — CID 43305542

IUPAC3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(CSc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H12ClFN2OS/c15-11-6-10(17)2-4-13(11)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H2,18,19)
InChIKeyRSYORUHKSITILX-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.45
Rot. Bonds4

About 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide

3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide (PubChem CID 43305542) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
PubChem CID43305542
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(CSc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H12ClFN2OS/c15-11-6-10(17)2-4-13(11)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H2,18,19)
InChIKeyRSYORUHKSITILX-UHFFFAOYSA-N
XLogP3.45
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.45
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

3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
CID 79836686
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
CID 61358680
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
CID 66230954
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide (CID 43305542) is 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide is NC(=O)c1ccc(F)c(CSc2ccc(N)cc2Cl)c1.
What is the InChIKey of 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide?
The InChIKey is RSYORUHKSITILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c15-11-6-10(17)2-4-13(11)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H2,18,19).
What are the key properties of 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide?
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide is sourced from PubChem (CID 43305542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).