N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

C18H17ClN2O5S — CID 3755199

IUPACN-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClN2O5S/c19-16-7-6-14(10-17(16)21(23)24)18(22)20(11-13-4-2-1-3-5-13)15-8-9-27(25,26)12-15/h1-7,10,15H,8-9,11-12H2
InChIKeyJXWVFXYLZUSJOP-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.08
Rot. Bonds5

About N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 3755199) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID3755199
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC NameN-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClN2O5S/c19-16-7-6-14(10-17(16)21(23)24)18(22)20(11-13-4-2-1-3-5-13)15-8-9-27(25,26)12-15/h1-7,10,15H,8-9,11-12H2
InChIKeyJXWVFXYLZUSJOP-UHFFFAOYSA-N
XLogP3.08
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 3755199) is N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is JXWVFXYLZUSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-16-7-6-14(10-17(16)21(23)24)18(22)20(11-13-4-2-1-3-5-13)15-8-9-27(25,26)12-15/h1-7,10,15H,8-9,11-12H2.
What are the key properties of N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 408.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 3755199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).