3-chloro-4-nitro-N-(thian-3-yl)benzamide

C12H13ClN2O3S — CID 113342817

IUPAC3-chloro-4-nitro-N-(thian-3-yl)benzamide
SMILESO=C(NC1CCCSC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O3S/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-9-2-1-5-19-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyLXRXJRNMWWNPLU-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.87
Rot. Bonds3

About 3-chloro-4-nitro-N-(thian-3-yl)benzamide

3-chloro-4-nitro-N-(thian-3-yl)benzamide (PubChem CID 113342817) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(thian-3-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(thian-3-yl)benzamide
PubChem CID113342817
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name3-chloro-4-nitro-N-(thian-3-yl)benzamide
SMILESO=C(NC1CCCSC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O3S/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-9-2-1-5-19-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyLXRXJRNMWWNPLU-UHFFFAOYSA-N
XLogP2.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-amino-3,5-dichloro-N-(thian-3-yl)benzamide
CID 115869160
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
3-chloro-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 82780893
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
2-amino-3-nitro-N-(thian-3-yl)benzamide
CID 115679278
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
4-amino-N-cyclopentyl-3-nitrobenzamide
CID 25466600
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-(thian-3-yl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(thian-3-yl)benzamide (CID 113342817) is 3-chloro-4-nitro-N-(thian-3-yl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(thian-3-yl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(thian-3-yl)benzamide is O=C(NC1CCCSC1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(thian-3-yl)benzamide?
The InChIKey is LXRXJRNMWWNPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-10-6-8(3-4-11(10)15(17)18)12(16)14-9-2-1-5-19-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 3-chloro-4-nitro-N-(thian-3-yl)benzamide?
3-chloro-4-nitro-N-(thian-3-yl)benzamide has a molecular weight of 300.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(thian-3-yl)benzamide is sourced from PubChem (CID 113342817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).