N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide

C18H18N2O6S — CID 7864995

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O6S/c21-18(12-26-17-8-4-7-15(11-17)20(22)23)19(14-5-2-1-3-6-14)16-9-10-27(24,25)13-16/h1-8,11,16H,9-10,12-13H2/t16-/m1/s1
InChIKeyCASJMGGZVQOEKA-MRXNPFEDSA-N
MW390.42 g/mol
LogP2.19
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide (PubChem CID 7864995) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
PubChem CID7864995
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O6S/c21-18(12-26-17-8-4-7-15(11-17)20(22)23)19(14-5-2-1-3-6-14)16-9-10-27(24,25)13-16/h1-8,11,16H,9-10,12-13H2/t16-/m1/s1
InChIKeyCASJMGGZVQOEKA-MRXNPFEDSA-N
XLogP2.19
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
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

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8009492
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
CID 45354865
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 51937724
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
CID 24614716

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide (CID 7864995) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide is O=C(COc1cccc([N+](=O)[O-])c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide?
The InChIKey is CASJMGGZVQOEKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O6S/c21-18(12-26-17-8-4-7-15(11-17)20(22)23)19(14-5-2-1-3-6-14)16-9-10-27(24,25)13-16/h1-8,11,16H,9-10,12-13H2/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide has a molecular weight of 390.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide is sourced from PubChem (CID 7864995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).