3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide

C12H17ClN2O3S — CID 65093024

IUPAC3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCS(=O)(=O)CC)c(Cl)c1
InChIInChI=1S/C12H17ClN2O3S/c1-2-19(16,17)7-3-6-18-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H3,14,15)
InChIKeyWKDXKNHTZCUJEP-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.83
Rot. Bonds7

About 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide

3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide (PubChem CID 65093024) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
PubChem CID65093024
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCS(=O)(=O)CC)c(Cl)c1
InChIInChI=1S/C12H17ClN2O3S/c1-2-19(16,17)7-3-6-18-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H3,14,15)
InChIKeyWKDXKNHTZCUJEP-UHFFFAOYSA-N
XLogP1.83
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
CID 65098173
2-chloro-6-(2-ethylsulfonylethoxy)benzenecarboximidamide
CID 113277394
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
CID 107657342
3-chloro-4-(2-pyridin-3-ylethoxy)benzenecarboximidamide
CID 63262641
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
CID 61379790
3-chloro-4-dodecoxybenzamide
CID 172740881

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide (CID 65093024) is 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCS(=O)(=O)CC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide?
The InChIKey is WKDXKNHTZCUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-2-19(16,17)7-3-6-18-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,2-3,6-7H2,1H3,(H3,14,15).
What are the key properties of 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide?
3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide has a molecular weight of 304.80 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 65093024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).