N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide

C16H22N2O7S — CID 8537615

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc(OC)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S/c1-3-7-17(12-6-8-26(22,23)11-12)16(19)10-25-15-5-4-13(24-2)9-14(15)18(20)21/h4-5,9,12H,3,6-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyOSCLDWCESCOEFW-LBPRGKRZSA-N
MW386.43 g/mol
LogP1.41
Rot. Bonds8

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide (PubChem CID 8537615) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
PubChem CID8537615
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc(OC)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O7S/c1-3-7-17(12-6-8-26(22,23)11-12)16(19)10-25-15-5-4-13(24-2)9-14(15)18(20)21/h4-5,9,12H,3,6-8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyOSCLDWCESCOEFW-LBPRGKRZSA-N
XLogP1.41
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.41
H-Bond Donors ≤ 50
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

2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
CID 55467375
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 78767226

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide (CID 8537615) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide is CCCN(C(=O)COc1ccc(OC)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide?
The InChIKey is OSCLDWCESCOEFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-3-7-17(12-6-8-26(22,23)11-12)16(19)10-25-15-5-4-13(24-2)9-14(15)18(20)21/h4-5,9,12H,3,6-8,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide has a molecular weight of 386.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide is sourced from PubChem (CID 8537615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).