N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide

C16H20F3N3O4S — CID 56549091

IUPACN-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C16H20F3N3O4S/c1-21(8-7-16(17,18)19)15(24)13(6-9-27-2)20-14(23)11-4-3-5-12(10-11)22(25)26/h3-5,10,13H,6-9H2,1-2H3,(H,20,23)
InChIKeyLXARUNMGRFFGEJ-UHFFFAOYSA-N
MW407.41 g/mol
LogP2.86
Rot. Bonds9

About N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide

N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 56549091) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID56549091
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC NameN-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C16H20F3N3O4S/c1-21(8-7-16(17,18)19)15(24)13(6-9-27-2)20-14(23)11-4-3-5-12(10-11)22(25)26/h3-5,10,13H,6-9H2,1-2H3,(H,20,23)
InChIKeyLXARUNMGRFFGEJ-UHFFFAOYSA-N
XLogP2.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
N-[1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55447119
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 8939511
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide (CID 56549091) is N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CCC(F)(F)F.
What is the InChIKey of N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is LXARUNMGRFFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-21(8-7-16(17,18)19)15(24)13(6-9-27-2)20-14(23)11-4-3-5-12(10-11)22(25)26/h3-5,10,13H,6-9H2,1-2H3,(H,20,23).
What are the key properties of N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 407.41 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 56549091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).