N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide

C22H20N2O5S — CID 40851257

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H20N2O5S/c25-22(17-7-4-9-19(13-17)24(26)27)23(20-11-12-30(28,29)15-20)14-18-8-3-6-16-5-1-2-10-21(16)18/h1-10,13,20H,11-12,14-15H2/t20-/m1/s1
InChIKeyTTZPQWFKNNDRPH-HXUWFJFHSA-N
MW424.48 g/mol
LogP3.58
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide (PubChem CID 40851257) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
PubChem CID40851257
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H20N2O5S/c25-22(17-7-4-9-19(13-17)24(26)27)23(20-11-12-30(28,29)15-20)14-18-8-3-6-16-5-1-2-10-21(16)18/h1-10,13,20H,11-12,14-15H2/t20-/m1/s1
InChIKeyTTZPQWFKNNDRPH-HXUWFJFHSA-N
XLogP3.58
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.58
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'}

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 7222551
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3-methoxybenzamide
CID 40643575
N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 35180514
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide (CID 40851257) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide?
The InChIKey is TTZPQWFKNNDRPH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-22(17-7-4-9-19(13-17)24(26)27)23(20-11-12-30(28,29)15-20)14-18-8-3-6-16-5-1-2-10-21(16)18/h1-10,13,20H,11-12,14-15H2/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide has a molecular weight of 424.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 40851257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).