N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

C20H21Cl2FN2O2S — CID 112764226

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O2S/c1-11(2)24-19(26)10-28-18-7-5-4-6-13(18)20(27)25-12(3)14-8-17(23)16(22)9-15(14)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNPRHZGJAQBZGKX-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.24
Rot. Bonds7

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (PubChem CID 112764226) has the molecular formula C20H21Cl2FN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
PubChem CID112764226
Molecular FormulaC20H21Cl2FN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.07
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O2S/c1-11(2)24-19(26)10-28-18-7-5-4-6-13(18)20(27)25-12(3)14-8-17(23)16(22)9-15(14)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyNPRHZGJAQBZGKX-UHFFFAOYSA-N
XLogP5.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55345757
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
N-(3,5-difluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55453856
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
2-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 114233204
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 9232383
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8639848
N-(2-amino-2-oxoethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9295788
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
N-(4-ethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8745389
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (CID 112764226) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is CC(C)NC(=O)CSc1ccccc1C(=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is NPRHZGJAQBZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O2S/c1-11(2)24-19(26)10-28-18-7-5-4-6-13(18)20(27)25-12(3)14-8-17(23)16(22)9-15(14)21/h4-9,11-12H,10H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 443.37 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 112764226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).