N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C16H17N3O7S — CID 41476427

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyQAZBSJPXHBRBIA-NSHDSACASA-N
MW395.39 g/mol
LogP0.23
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 41476427) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID41476427
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyQAZBSJPXHBRBIA-NSHDSACASA-N
XLogP0.23
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 50.23
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890259
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55507950
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 9490950
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 41030562
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7697526
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872608
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7610071
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
CID 70708192
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7489364

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 41476427) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is QAZBSJPXHBRBIA-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-2-17(11-5-6-27(25,26)9-11)14(20)8-18-15(21)12-4-3-10(19(23)24)7-13(12)16(18)22/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 395.39 g/mol, XLogP of 0.23, 5 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]-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 41476427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).