(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

C17H15F3N2O4S — CID 7965057

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O4S/c1-10(27-13-5-3-4-11(8-13)17(18,19)20)16(23)21-14-9-12(22(24)25)6-7-15(14)26-2/h3-10H,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyLDIXNAFJSOKLLW-JTQLQIEISA-N
MW400.38 g/mol
LogP4.74
Rot. Bonds6

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 7965057) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID7965057
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O4S/c1-10(27-13-5-3-4-11(8-13)17(18,19)20)16(23)21-14-9-12(22(24)25)6-7-15(14)26-2/h3-10H,1-2H3,(H,21,23)/t10-/m0/s1
InChIKeyLDIXNAFJSOKLLW-JTQLQIEISA-N
XLogP4.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.74
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

N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55360342
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384262
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2437201
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 7965057) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is LDIXNAFJSOKLLW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-10(27-13-5-3-4-11(8-13)17(18,19)20)16(23)21-14-9-12(22(24)25)6-7-15(14)26-2/h3-10H,1-2H3,(H,21,23)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 400.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 7965057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).