(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide

C14H18N2O7S — CID 8947088

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O7S/c1-9(14(17)15-10-5-6-24(20,21)8-10)23-13-7-11(16(18)19)3-4-12(13)22-2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
InChIKeySWFGWHPBUGHJQI-UWVGGRQHSA-N
MW358.37 g/mol
LogP0.67
Rot. Bonds6

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide (PubChem CID 8947088) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
PubChem CID8947088
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O7S/c1-9(14(17)15-10-5-6-24(20,21)8-10)23-13-7-11(16(18)19)3-4-12(13)22-2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,15,17)/t9-,10-/m0/s1
InChIKeySWFGWHPBUGHJQI-UWVGGRQHSA-N
XLogP0.67
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947091
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941084
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
(2S)-N-(2-chlorophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947062
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931915
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7931851
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide (CID 8947088) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide is COc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide?
The InChIKey is SWFGWHPBUGHJQI-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-9(14(17)15-10-5-6-24(20,21)8-10)23-13-7-11(16(18)19)3-4-12(13)22-2/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,15,17)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide has a molecular weight of 358.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxy-5-nitrophenoxy)propanamide is sourced from PubChem (CID 8947088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).