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

C12H13ClN2O5S — CID 81042706

IUPAC4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-21(9,19)20/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyCYKNNNBZVUVVJU-UHFFFAOYSA-N
MW332.77 g/mol
LogP1.56
Rot. Bonds4

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

4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide (PubChem CID 81042706) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
PubChem CID81042706
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-21(9,19)20/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyCYKNNNBZVUVVJU-UHFFFAOYSA-N
XLogP1.56
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-hydroxybenzamide
CID 106502019
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide (CID 81042706) is 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide is O=C(NCC1CCCS1(=O)=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is CYKNNNBZVUVVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-21(9,19)20/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide?
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 332.77 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 81042706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).