N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide

C18H26N2O8S — CID 55467375

IUPACN-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O8S/c1-4-6-19(13-5-9-29(24,25)12-13)18(21)14-10-16(27-3)17(28-8-7-26-2)11-15(14)20(22)23/h10-11,13H,4-9,12H2,1-3H3
InChIKeyQDKXVGBUMZYSBG-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.67
Rot. Bonds10

About N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide

N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide (PubChem CID 55467375) has the molecular formula C18H26N2O8S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
PubChem CID55467375
Molecular FormulaC18H26N2O8S
Molecular Weight430.48 g/mol
Exact Mass430.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O8S/c1-4-6-19(13-5-9-29(24,25)12-13)18(21)14-10-16(27-3)17(28-8-7-26-2)11-15(14)20(22)23/h10-11,13H,4-9,12H2,1-3H3
InChIKeyQDKXVGBUMZYSBG-UHFFFAOYSA-N
XLogP1.67
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
N-cyclopentyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 134060927
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4306154
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-cyclopentyl-5-ethoxy-4-methoxy-N-methyl-2-nitrobenzamide
CID 51268497
5-(azepan-1-ylsulfonyl)-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-propylbenzamide
CID 24978947
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenyl)-N-propylacetamide
CID 78789212

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide (CID 55467375) is N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide is CCCN(C(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide?
The InChIKey is QDKXVGBUMZYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O8S/c1-4-6-19(13-5-9-29(24,25)12-13)18(21)14-10-16(27-3)17(28-8-7-26-2)11-15(14)20(22)23/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide?
N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide has a molecular weight of 430.48 g/mol, XLogP of 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide is sourced from PubChem (CID 55467375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).