N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

C18H17ClN2O5S — CID 19120281

IUPACN-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClN2O5S/c19-15-6-4-13(5-7-15)11-20(17-8-9-27(25,26)12-17)18(22)14-2-1-3-16(10-14)21(23)24/h1-7,10,17H,8-9,11-12H2
InChIKeyZSJHKNZZOQLWTH-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.08
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide

N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 19120281) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID19120281
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17ClN2O5S/c19-15-6-4-13(5-7-15)11-20(17-8-9-27(25,26)12-17)18(22)14-2-1-3-16(10-14)21(23)24/h1-7,10,17H,8-9,11-12H2
InChIKeyZSJHKNZZOQLWTH-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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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 19120281) is N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is ZSJHKNZZOQLWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-15-6-4-13(5-7-15)11-20(17-8-9-27(25,26)12-17)18(22)14-2-1-3-16(10-14)21(23)24/h1-7,10,17H,8-9,11-12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 19120281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).