N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide

C13H14ClN3O2S — CID 155217832

IUPACN-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
SMILESCCc1cccc(C(=O)NCl)c1COc1ccn(S)n1
InChIInChI=1S/C13H14ClN3O2S/c1-2-9-4-3-5-10(13(18)15-14)11(9)8-19-12-6-7-17(20)16-12/h3-7,20H,2,8H2,1H3,(H,15,18)
InChIKeyBHEQVOXGESLOOJ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.60
Rot. Bonds5

About N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide

N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide (PubChem CID 155217832) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide.

Molecular Properties

Compound NameN-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
PubChem CID155217832
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC NameN-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
SMILESCCc1cccc(C(=O)NCl)c1COc1ccn(S)n1
InChIInChI=1S/C13H14ClN3O2S/c1-2-9-4-3-5-10(13(18)15-14)11(9)8-19-12-6-7-17(20)16-12/h3-7,20H,2,8H2,1H3,(H,15,18)
InChIKeyBHEQVOXGESLOOJ-UHFFFAOYSA-N
XLogP2.60
TPSA56.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide?
The IUPAC name of N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide (CID 155217832) is N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide.
What is the SMILES notation for N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide?
The canonical SMILES for N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide is CCc1cccc(C(=O)NCl)c1COc1ccn(S)n1.
What is the InChIKey of N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide?
The InChIKey is BHEQVOXGESLOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-2-9-4-3-5-10(13(18)15-14)11(9)8-19-12-6-7-17(20)16-12/h3-7,20H,2,8H2,1H3,(H,15,18).
What are the key properties of N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide?
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide has a molecular weight of 311.79 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide is sourced from PubChem (CID 155217832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).