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

C18H16Cl2N2O5S — CID 3836617

IUPAC4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H16Cl2N2O5S/c19-14-3-1-2-12(8-14)10-21(15-6-7-28(26,27)11-15)18(23)13-4-5-16(20)17(9-13)22(24)25/h1-5,8-9,15H,6-7,10-11H2
InChIKeyQQBYRVNMFSFQIA-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.73
Rot. Bonds5

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

4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 3836617) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID3836617
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H16Cl2N2O5S/c19-14-3-1-2-12(8-14)10-21(15-6-7-28(26,27)11-15)18(23)13-4-5-16(20)17(9-13)22(24)25/h1-5,8-9,15H,6-7,10-11H2
InChIKeyQQBYRVNMFSFQIA-UHFFFAOYSA-N
XLogP3.73
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.73
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 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 3836617) is 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is QQBYRVNMFSFQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/c19-14-3-1-2-12(8-14)10-21(15-6-7-28(26,27)11-15)18(23)13-4-5-16(20)17(9-13)22(24)25/h1-5,8-9,15H,6-7,10-11H2.
What are the key properties of 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 443.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 3836617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).