2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide

C13H15ClN2O3S — CID 115625147

IUPAC2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-12-2-1-10(16(18)19)7-11(12)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyRFLGERLUWLDIQM-UHFFFAOYSA-N
MW314.79 g/mol
LogP3.12
Rot. Bonds4

About 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide

2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide (PubChem CID 115625147) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
PubChem CID115625147
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c14-12-2-1-10(16(18)19)7-11(12)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyRFLGERLUWLDIQM-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 53.12
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

2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide (CID 115625147) is 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide is O=C(NCC1CCSCC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide?
The InChIKey is RFLGERLUWLDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-12-2-1-10(16(18)19)7-11(12)13(17)15-8-9-3-5-20-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17).
What are the key properties of 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide?
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide has a molecular weight of 314.79 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide is sourced from PubChem (CID 115625147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).