(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide

C14H18N2O6S — CID 8941084

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-9-3-4-13(12(7-9)16(18)19)22-10(2)14(17)15-11-5-6-23(20,21)8-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNQYZUKHKTNQRHJ-QWRGUYRKSA-N
MW342.37 g/mol
LogP0.97
Rot. Bonds5

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide (PubChem CID 8941084) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide
PubChem CID8941084
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-9-3-4-13(12(7-9)16(18)19)22-10(2)14(17)15-11-5-6-23(20,21)8-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyNQYZUKHKTNQRHJ-QWRGUYRKSA-N
XLogP0.97
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947088
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
2-(2-chloro-5-methylphenoxy)-N-(1,1-dioxothian-4-yl)propanamide
CID 146122600
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide (CID 8941084) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide is Cc1ccc(O[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide?
The InChIKey is NQYZUKHKTNQRHJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-3-4-13(12(7-9)16(18)19)22-10(2)14(17)15-11-5-6-23(20,21)8-11/h3-4,7,10-11H,5-6,8H2,1-2H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide has a molecular weight of 342.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8941084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).