(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

C16H13ClF2N2O4S — CID 8956824

IUPAC(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13ClF2N2O4S/c1-9(25-14-7-4-11(21(23)24)8-13(14)17)15(22)20-10-2-5-12(6-3-10)26-16(18)19/h2-9,16H,1H3,(H,20,22)/t9-/m0/s1
InChIKeyPQWAQXIZQUNLJY-VIFPVBQESA-N
MW402.81 g/mol
LogP4.97
Rot. Bonds7

About (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide

(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (PubChem CID 8956824) has the molecular formula C16H13ClF2N2O4S and a molecular weight of 402.81 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
PubChem CID8956824
Molecular FormulaC16H13ClF2N2O4S
Molecular Weight402.81 g/mol
Exact Mass402.03
IUPAC Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
SMILESC[C@H](Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H13ClF2N2O4S/c1-9(25-14-7-4-11(21(23)24)8-13(14)17)15(22)20-10-2-5-12(6-3-10)26-16(18)19/h2-9,16H,1H3,(H,20,22)/t9-/m0/s1
InChIKeyPQWAQXIZQUNLJY-VIFPVBQESA-N
XLogP4.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.97
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

(2R)-2-(2-chloro-4-nitrophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7865944
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
2-(2-chloro-4-nitrophenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18281666
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8956878
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947242
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,4-difluorophenyl)propanamide
CID 8956858
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-cyanophenyl)propanamide
CID 7865952
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 8956846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide (CID 8956824) is (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is C[C@H](Oc1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
The InChIKey is PQWAQXIZQUNLJY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClF2N2O4S/c1-9(25-14-7-4-11(21(23)24)8-13(14)17)15(22)20-10-2-5-12(6-3-10)26-16(18)19/h2-9,16H,1H3,(H,20,22)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide?
(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide has a molecular weight of 402.81 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 8956824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).