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

C12H13ClN2O5S — CID 82775963

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-21(19,20)7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16)
InChIKeyPRHFESKLNWOTBI-UHFFFAOYSA-N
MW332.77 g/mol
LogP1.41
Rot. Bonds4

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

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide (PubChem CID 82775963) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
PubChem CID82775963
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O5S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-21(19,20)7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16)
InChIKeyPRHFESKLNWOTBI-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-3-yl)-4-nitrobenzamide
CID 82781177
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
3-chloro-N-(2-cyclopropylpropyl)-4-nitrobenzamide
CID 115868875
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
N-[(4-chloro-2-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 62101099
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide (CID 82775963) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide is O=C(NCC1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is PRHFESKLNWOTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-21(19,20)7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16).
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 332.77 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 82775963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).