N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide

C13H18ClN3O2S — CID 59339391

IUPACN-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccccc1Cl)N1CCCC1
InChIInChI=1S/C13H18ClN3O2S/c1-2-15-13(17-9-5-6-10-17)16-20(18,19)12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,16)
InChIKeyXBHZRBHQKUSKBP-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.09
Rot. Bonds3

About N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide

N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide (PubChem CID 59339391) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide
PubChem CID59339391
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC NameN-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1ccccc1Cl)N1CCCC1
InChIInChI=1S/C13H18ClN3O2S/c1-2-15-13(17-9-5-6-10-17)16-20(18,19)12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,16)
InChIKeyXBHZRBHQKUSKBP-UHFFFAOYSA-N
XLogP2.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide (CID 59339391) is N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide is CC/N=C(/NS(=O)(=O)c1ccccc1Cl)N1CCCC1.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide?
The InChIKey is XBHZRBHQKUSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-2-15-13(17-9-5-6-10-17)16-20(18,19)12-8-4-3-7-11(12)14/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,16).
What are the key properties of N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide?
N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide has a molecular weight of 315.83 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-N'-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 59339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).