N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

C16H26N4O2S — CID 111739334

IUPACN-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(C)(C)C1
InChIInChI=1S/C16H26N4O2S/c1-4-18-15(20-10-9-16(2,3)12-20)19-11-13-5-7-14(8-6-13)23(17,21)22/h5-8H,4,9-12H2,1-3H3,(H,18,19)(H2,17,21,22)
InChIKeyZPJDUJYXTFLSDU-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.53
Rot. Bonds4

About N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111739334) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111739334
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(C)(C)C1
InChIInChI=1S/C16H26N4O2S/c1-4-18-15(20-10-9-16(2,3)12-20)19-11-13-5-7-14(8-6-13)23(17,21)22/h5-8H,4,9-12H2,1-3H3,(H,18,19)(H2,17,21,22)
InChIKeyZPJDUJYXTFLSDU-UHFFFAOYSA-N
XLogP1.53
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
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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Related Compounds

4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
N',3,3-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738773
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739545
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N-ethyl-3,3-dimethyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111738239
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
1-[4-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111738148
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111739826
4-acetyl-N-ethyl-N'-[2-(4-sulfamoylphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110963164
N'-[(3-cyanophenyl)methyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739599

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111739334) is N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is ZPJDUJYXTFLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-18-15(20-10-9-16(2,3)12-20)19-11-13-5-7-14(8-6-13)23(17,21)22/h5-8H,4,9-12H2,1-3H3,(H,18,19)(H2,17,21,22).
What are the key properties of N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 338.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111739334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).