2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide

C24H23F2N3O2S — CID 57121993

IUPAC2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
SMILESCC(C)C(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H23F2N3O2S/c1-15(2)22(16-7-9-17(25)10-8-16)28-24(31)29(32)19-13-11-18(12-14-19)27-23(30)20-5-3-4-6-21(20)26/h3-15,22,32H,1-2H3,(H,27,30)(H,28,31)
InChIKeyHQLOQGIRMQBAFR-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.98
Rot. Bonds6

About 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide

2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide (PubChem CID 57121993) has the molecular formula C24H23F2N3O2S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
PubChem CID57121993
Molecular FormulaC24H23F2N3O2S
Molecular Weight455.53 g/mol
Exact Mass455.15
IUPAC Name2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
SMILESCC(C)C(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H23F2N3O2S/c1-15(2)22(16-7-9-17(25)10-8-16)28-24(31)29(32)19-13-11-18(12-14-19)27-23(30)20-5-3-4-6-21(20)26/h3-15,22,32H,1-2H3,(H,27,30)(H,28,31)
InChIKeyHQLOQGIRMQBAFR-UHFFFAOYSA-N
XLogP5.98
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57213198
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57252414
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943
2-fluoro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 9048819
2-bromo-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]benzamide
CID 9050935
2-fluoro-N-[4-[(2-phenyl-2-piperidin-1-ylsulfonylethyl)carbamoyl-sulfanylamino]phenyl]benzamide
CID 57099050
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-2-fluorobenzamide
CID 94062816
N-[4-[1-(ethylamino)propyl]phenyl]-2-fluorobenzamide
CID 170898176
2-fluoro-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 759350
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide (CID 57121993) is 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide is CC(C)C(NC(=O)N(S)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide?
The InChIKey is HQLOQGIRMQBAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S/c1-15(2)22(16-7-9-17(25)10-8-16)28-24(31)29(32)19-13-11-18(12-14-19)27-23(30)20-5-3-4-6-21(20)26/h3-15,22,32H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide?
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide has a molecular weight of 455.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide is sourced from PubChem (CID 57121993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).