(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide

C17H17FN2O3S — CID 7456444

IUPAC(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H17FN2O3S/c1-10-4-6-14(8-11(10)2)24-12(3)17(21)19-13-5-7-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyIYADQFIOUWYCTN-LBPRGKRZSA-N
MW348.40 g/mol
LogP4.47
Rot. Bonds5

About (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide

(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 7456444) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID7456444
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H17FN2O3S/c1-10-4-6-14(8-11(10)2)24-12(3)17(21)19-13-5-7-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyIYADQFIOUWYCTN-LBPRGKRZSA-N
XLogP4.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.47
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

2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43026503
(2R)-2-(2-chlorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7950434
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8736843
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
N-(3,4-difluorophenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500478
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 46575349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide (CID 7456444) is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is IYADQFIOUWYCTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-10-4-6-14(8-11(10)2)24-12(3)17(21)19-13-5-7-15(18)16(9-13)20(22)23/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide?
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 7456444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).