4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide

C18H16F3N3O4S — CID 26887134

IUPAC4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
SMILESCSc1ccc(C(=O)NCC(=O)NCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3N3O4S/c1-29-15-6-5-12(8-14(15)24(27)28)17(26)23-10-16(25)22-9-11-3-2-4-13(7-11)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyMOGYTLWWXBKHSZ-UHFFFAOYSA-N
MW427.40 g/mol
LogP3.38
Rot. Bonds7

About 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide

4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide (PubChem CID 26887134) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
PubChem CID26887134
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
SMILESCSc1ccc(C(=O)NCC(=O)NCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16F3N3O4S/c1-29-15-6-5-12(8-14(15)24(27)28)17(26)23-10-16(25)22-9-11-3-2-4-13(7-11)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyMOGYTLWWXBKHSZ-UHFFFAOYSA-N
XLogP3.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 53.38
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-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide (CID 26887134) is 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide is CSc1ccc(C(=O)NCC(=O)NCc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
The InChIKey is MOGYTLWWXBKHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-29-15-6-5-12(8-14(15)24(27)28)17(26)23-10-16(25)22-9-11-3-2-4-13(7-11)18(19,20)21/h2-8H,9-10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide?
4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide has a molecular weight of 427.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide is sourced from PubChem (CID 26887134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).