N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide

C18H15ClF3N3O4S — CID 55799136

IUPACN-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15ClF3N3O4S/c1-2-16(26)23-11-4-5-12(19)13(8-11)24-17(27)9-30-15-6-3-10(18(20,21)22)7-14(15)25(28)29/h3-8H,2,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyFDLBJHHEUZMKBW-UHFFFAOYSA-N
MW461.85 g/mol
LogP5.35
Rot. Bonds7

About N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide

N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide (PubChem CID 55799136) has the molecular formula C18H15ClF3N3O4S and a molecular weight of 461.85 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
PubChem CID55799136
Molecular FormulaC18H15ClF3N3O4S
Molecular Weight461.85 g/mol
Exact Mass461.04
IUPAC NameN-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15ClF3N3O4S/c1-2-16(26)23-11-4-5-12(19)13(8-11)24-17(27)9-30-15-6-3-10(18(20,21)22)7-14(15)25(28)29/h3-8H,2,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyFDLBJHHEUZMKBW-UHFFFAOYSA-N
XLogP5.35
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 55611783
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 60575278
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide (CID 55799136) is N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide?
The InChIKey is FDLBJHHEUZMKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4S/c1-2-16(26)23-11-4-5-12(19)13(8-11)24-17(27)9-30-15-6-3-10(18(20,21)22)7-14(15)25(28)29/h3-8H,2,9H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide?
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide has a molecular weight of 461.85 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide is sourced from PubChem (CID 55799136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).