N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide

C24H20ClN3O2S — CID 55982884

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c25-18-11-13-19(14-12-18)28-23(29)10-5-15-27-24(30)20-7-2-4-9-22(20)31-21-8-3-1-6-17(21)16-26/h1-4,6-9,11-14H,5,10,15H2,(H,27,30)(H,28,29)
InChIKeyGBQNVZYZHOOMIR-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.51
Rot. Bonds8

About N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide

N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide (PubChem CID 55982884) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide
PubChem CID55982884
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2S/c25-18-11-13-19(14-12-18)28-23(29)10-5-15-27-24(30)20-7-2-4-9-22(20)31-21-8-3-1-6-17(21)16-26/h1-4,6-9,11-14H,5,10,15H2,(H,27,30)(H,28,29)
InChIKeyGBQNVZYZHOOMIR-UHFFFAOYSA-N
XLogP5.51
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
CID 55527545
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55742348
2-(2-cyanophenyl)sulfanyl-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 33091613
N-(1-benzylpyrazol-4-yl)-2-(2-cyanophenyl)sulfanylbenzamide
CID 60557155
N-[(2S)-butan-2-yl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 93241968
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
2-(2-cyanophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 1313353

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide (CID 55982884) is N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide is N#Cc1ccccc1Sc1ccccc1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide?
The InChIKey is GBQNVZYZHOOMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-18-11-13-19(14-12-18)28-23(29)10-5-15-27-24(30)20-7-2-4-9-22(20)31-21-8-3-1-6-17(21)16-26/h1-4,6-9,11-14H,5,10,15H2,(H,27,30)(H,28,29).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide has a molecular weight of 449.96 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide is sourced from PubChem (CID 55982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).