2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide

C14H20ClN3O2S — CID 169368357

IUPAC2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide
SMILESCC1CCN(S(=O)(=O)c2cccc(/N=C(/N)CCl)c2)CC1
InChIInChI=1S/C14H20ClN3O2S/c1-11-5-7-18(8-6-11)21(19,20)13-4-2-3-12(9-13)17-14(16)10-15/h2-4,9,11H,5-8,10H2,1H3,(H2,16,17)
InChIKeyZLJPTBDQRRQGCU-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.33
Rot. Bonds4

About 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide

2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide (PubChem CID 169368357) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide
PubChem CID169368357
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide
SMILESCC1CCN(S(=O)(=O)c2cccc(/N=C(/N)CCl)c2)CC1
InChIInChI=1S/C14H20ClN3O2S/c1-11-5-7-18(8-6-11)21(19,20)13-4-2-3-12(9-13)17-14(16)10-15/h2-4,9,11H,5-8,10H2,1H3,(H2,16,17)
InChIKeyZLJPTBDQRRQGCU-UHFFFAOYSA-N
XLogP2.33
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
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phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
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2,7-bis[(4-methylpiperidin-1-yl)sulfonyl]anthracene-9,10-dione
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CID 168652488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide (CID 169368357) is 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide is CC1CCN(S(=O)(=O)c2cccc(/N=C(/N)CCl)c2)CC1.
What is the InChIKey of 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide?
The InChIKey is ZLJPTBDQRRQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-11-5-7-18(8-6-11)21(19,20)13-4-2-3-12(9-13)17-14(16)10-15/h2-4,9,11H,5-8,10H2,1H3,(H2,16,17).
What are the key properties of 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide?
2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide has a molecular weight of 329.85 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanimidamide is sourced from PubChem (CID 169368357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).