(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide

C16H14F2N2O4S — CID 9055678

IUPAC(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O4S/c1-9(25-11-4-5-12(17)13(18)8-11)16(21)19-14-6-3-10(20(22)23)7-15(14)24-2/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyFAIJBGWLZFSEHY-VIFPVBQESA-N
MW368.36 g/mol
LogP4.00
Rot. Bonds6

About (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide

(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 9055678) has the molecular formula C16H14F2N2O4S and a molecular weight of 368.36 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID9055678
Molecular FormulaC16H14F2N2O4S
Molecular Weight368.36 g/mol
Exact Mass368.06
IUPAC Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O4S/c1-9(25-11-4-5-12(17)13(18)8-11)16(21)19-14-6-3-10(20(22)23)7-15(14)24-2/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyFAIJBGWLZFSEHY-VIFPVBQESA-N
XLogP4.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.00
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

(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7246783
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 87006146
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9143973
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
2-(3,4-difluorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 55387447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide (CID 9055678) is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is FAIJBGWLZFSEHY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F2N2O4S/c1-9(25-11-4-5-12(17)13(18)8-11)16(21)19-14-6-3-10(20(22)23)7-15(14)24-2/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide?
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide has a molecular weight of 368.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 9055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).