(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide

C16H12ClF3N2O3S — CID 7397774

IUPAC(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O3S/c1-9(15(23)21-13-4-2-3-5-14(13)22(24)25)26-10-6-7-12(17)11(8-10)16(18,19)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyNCCFVIAJLRKJDL-SECBINFHSA-N
MW404.80 g/mol
LogP5.39
Rot. Bonds5

About (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide

(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 7397774) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID7397774
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O3S/c1-9(15(23)21-13-4-2-3-5-14(13)22(24)25)26-10-6-7-12(17)11(8-10)16(18,19)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1
InChIKeyNCCFVIAJLRKJDL-SECBINFHSA-N
XLogP5.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 8680581
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16514508
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7363945
N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 16514506
N-(2-nitrophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 55368281
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7397776
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 51468554
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
5-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 3600386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 7397774) is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide is C[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is NCCFVIAJLRKJDL-SECBINFHSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c1-9(15(23)21-13-4-2-3-5-14(13)22(24)25)26-10-6-7-12(17)11(8-10)16(18,19)20/h2-9H,1H3,(H,21,23)/t9-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide?
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 404.80 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7397774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).