3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide

C12H18N2O4S — CID 55160801

IUPAC3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C12H18N2O4S/c1-17-11-8-9(12(13)14)4-5-10(11)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H3,13,14)
InChIKeyAPOKMBUOOBIFGW-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.79
Rot. Bonds7

About 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide

3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide (PubChem CID 55160801) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
PubChem CID55160801
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C12H18N2O4S/c1-17-11-8-9(12(13)14)4-5-10(11)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H3,13,14)
InChIKeyAPOKMBUOOBIFGW-UHFFFAOYSA-N
XLogP0.79
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
3-methoxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033943
3-chloro-4-(3-ethylsulfonylpropoxy)benzenecarboximidamide
CID 65093024
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
4-[(2,6-dimethoxyphenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82253903
3-(2-tert-butylsulfonylethoxy)-4-methylbenzenecarboximidamide
CID 107657342
4-[5-(4-carbamimidoylphenoxy)pentoxy]-N,N-diethyl-3-methoxybenzamide
CID 15340521

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide?
The IUPAC name of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide (CID 55160801) is 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide.
What is the SMILES notation for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide?
The canonical SMILES for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCS(C)(=O)=O)c(OC)c1.
What is the InChIKey of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide?
The InChIKey is APOKMBUOOBIFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-17-11-8-9(12(13)14)4-5-10(11)18-6-3-7-19(2,15)16/h4-5,8H,3,6-7H2,1-2H3,(H3,13,14).
What are the key properties of 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide?
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide has a molecular weight of 286.35 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 55160801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).