(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide

C10H10F3N3O5S — CID 143175710

IUPAC(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESC[C@H](N)C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5S/c1-5(14)9(17)15-22(20,21)8-3-2-6(10(11,12)13)4-7(8)16(18)19/h2-5H,14H2,1H3,(H,15,17)/t5-/m0/s1
InChIKeyFOARAYKLRNXORK-YFKPBYRVSA-N
MW341.27 g/mol
LogP0.77
Rot. Bonds4

About (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide

(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 143175710) has the molecular formula C10H10F3N3O5S and a molecular weight of 341.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID143175710
Molecular FormulaC10H10F3N3O5S
Molecular Weight341.27 g/mol
Exact Mass341.03
IUPAC Name(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESC[C@H](N)C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F3N3O5S/c1-5(14)9(17)15-22(20,21)8-3-2-6(10(11,12)13)4-7(8)16(18)19/h2-5H,14H2,1H3,(H,15,17)/t5-/m0/s1
InChIKeyFOARAYKLRNXORK-YFKPBYRVSA-N
XLogP0.77
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
CID 32874617
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 134100715
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
3,3-bis[2-nitro-4-(trifluoromethyl)anilino]butan-2-ylphosphonic acid
CID 150836565
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 143175710) is (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide is C[C@H](N)C(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is FOARAYKLRNXORK-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10F3N3O5S/c1-5(14)9(17)15-22(20,21)8-3-2-6(10(11,12)13)4-7(8)16(18)19/h2-5H,14H2,1H3,(H,15,17)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide?
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 341.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 143175710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).