2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide

C13H20ClN3O3S — CID 169366688

IUPAC2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide
SMILESCCOCCCNS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H20ClN3O3S/c1-2-20-9-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13(15)10-14/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17)
InChIKeyCSIMWNOOFVXNKX-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.62
Rot. Bonds9

About 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide

2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide (PubChem CID 169366688) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide
PubChem CID169366688
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide
SMILESCCOCCCNS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C13H20ClN3O3S/c1-2-20-9-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13(15)10-14/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17)
InChIKeyCSIMWNOOFVXNKX-UHFFFAOYSA-N
XLogP1.62
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-chloro-N'-[4-(2-phenylethylsulfamoyl)phenyl]ethanimidamide
CID 169367359
[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfonylurea
CID 169364990
6-amino-N-(3-ethoxypropyl)pyridine-3-sulfonamide
CID 62144216
2-chloro-N'-[4-(dibutylsulfamoyl)phenyl]ethanimidamide
CID 169368099
3,4-diethoxy-N-(3-ethoxypropyl)benzenesulfonamide
CID 9173625
4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
CID 106919050
(1Z)-2-amino-N-[4-(3-ethoxypropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977308
1-(3-ethoxypropyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111222312
N-(2-ethoxyethyl)-4-hydrazinylbenzenesulfonamide
CID 43591531
N-(3-ethoxypropyl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 17192241
N-(3-butoxypropyl)-4-hexylbenzenesulfonamide
CID 84556936
N-[4-(3-ethoxypropylsulfamoyl)phenyl]-3,3-diphenylpropanamide
CID 2972348

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide (CID 169366688) is 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide is CCOCCCNS(=O)(=O)c1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide?
The InChIKey is CSIMWNOOFVXNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-2-20-9-3-8-16-21(18,19)12-6-4-11(5-7-12)17-13(15)10-14/h4-7,16H,2-3,8-10H2,1H3,(H2,15,17).
What are the key properties of 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide?
2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide has a molecular weight of 333.84 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(3-ethoxypropylsulfamoyl)phenyl]ethanimidamide is sourced from PubChem (CID 169366688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).