N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C16H26ClIN4O3S — CID 111735846

IUPACN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)N1CCC(COC)C1.I
InChIInChI=1S/C16H25ClN4O3S.HI/c1-18-16(21-9-6-13(11-21)12-24-2)19-7-8-20-25(22,23)15-5-3-4-14(17)10-15;/h3-5,10,13,20H,6-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyXCVMKEGBLPCKKC-UHFFFAOYSA-N
MW516.83 g/mol
LogP1.78
Rot. Bonds7

About N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735846) has the molecular formula C16H26ClIN4O3S and a molecular weight of 516.83 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735846
Molecular FormulaC16H26ClIN4O3S
Molecular Weight516.83 g/mol
Exact Mass516.05
IUPAC NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)N1CCC(COC)C1.I
InChIInChI=1S/C16H25ClN4O3S.HI/c1-18-16(21-9-6-13(11-21)12-24-2)19-7-8-20-25(22,23)15-5-3-4-14(17)10-15;/h3-5,10,13,20H,6-9,11-12H2,1-2H3,(H,18,19);1H
InChIKeyXCVMKEGBLPCKKC-UHFFFAOYSA-N
XLogP1.78
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.83
LogP ≤ 51.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210097
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442581
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747181
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
N-[2-(3,5-dichlorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735575
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983775
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279
3-(methoxymethyl)-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143393
N-[3-(4-chloro-2-methylphenoxy)propyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736020

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111735846) is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cccc(Cl)c1)N1CCC(COC)C1.I.
What is the InChIKey of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XCVMKEGBLPCKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3S.HI/c1-18-16(21-9-6-13(11-21)12-24-2)19-7-8-20-25(22,23)15-5-3-4-14(17)10-15;/h3-5,10,13,20H,6-9,11-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 516.83 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).