3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide

C12H13ClN2O3S2 — CID 115686974

IUPAC3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCC1CSCCS1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3S2/c13-10-3-1-2-9(11(10)15(17)18)12(16)14-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,16)
InChIKeyQGHAJMYSIHHODC-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.83
Rot. Bonds4

About 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide

3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide (PubChem CID 115686974) has the molecular formula C12H13ClN2O3S2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
PubChem CID115686974
Molecular FormulaC12H13ClN2O3S2
Molecular Weight332.83 g/mol
Exact Mass332.01
IUPAC Name3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCC1CSCCS1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O3S2/c13-10-3-1-2-9(11(10)15(17)18)12(16)14-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,16)
InChIKeyQGHAJMYSIHHODC-UHFFFAOYSA-N
XLogP2.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.83
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-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-nitropyridine-4-carboxamide
CID 103747300
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
3-chloro-N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280755
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
N-(1,4-dithian-2-ylmethyl)-1H-indole-7-carboxamide
CID 115686996
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide (CID 115686974) is 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide is O=C(NCC1CSCCS1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide?
The InChIKey is QGHAJMYSIHHODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S2/c13-10-3-1-2-9(11(10)15(17)18)12(16)14-6-8-7-19-4-5-20-8/h1-3,8H,4-7H2,(H,14,16).
What are the key properties of 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide?
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide has a molecular weight of 332.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 115686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).