4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide

C11H10Cl2N2O5S — CID 78910699

IUPAC4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2N2O5S/c12-6-1-2-7(10(3-6)15(17)18)11(16)14-9-5-21(19,20)4-8(9)13/h1-3,8-9H,4-5H2,(H,14,16)
InChIKeyMSIBRKYFVHJIOV-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.38
Rot. Bonds3

About 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide

4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide (PubChem CID 78910699) has the molecular formula C11H10Cl2N2O5S and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
PubChem CID78910699
Molecular FormulaC11H10Cl2N2O5S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Name4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2N2O5S/c12-6-1-2-7(10(3-6)15(17)18)11(16)14-9-5-21(19,20)4-8(9)13/h1-3,8-9H,4-5H2,(H,14,16)
InChIKeyMSIBRKYFVHJIOV-UHFFFAOYSA-N
XLogP1.38
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
CID 113290281
N-(2-aminocyclopropyl)-5-chloro-2-nitrobenzamide
CID 43593870
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
5-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-nitrobenzamide
CID 60704660
4-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216819
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide (CID 78910699) is 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide is O=C(NC1CS(=O)(=O)CC1Cl)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The InChIKey is MSIBRKYFVHJIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5S/c12-6-1-2-7(10(3-6)15(17)18)11(16)14-9-5-21(19,20)4-8(9)13/h1-3,8-9H,4-5H2,(H,14,16).
What are the key properties of 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide has a molecular weight of 353.18 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 78910699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).