(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide

C16H25FN4O3S — CID 111550332

IUPAC(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H25FN4O3S/c1-3-18-16(21-8-6-14(22)11-21)19-7-9-25(23,24)20-13-5-4-12(2)15(17)10-13/h4-5,10,14,20,22H,3,6-9,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyOYZCOCLIMNBTTM-CQSZACIVSA-N
MW372.47 g/mol
LogP0.91
Rot. Bonds6

About (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550332) has the molecular formula C16H25FN4O3S and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550332
Molecular FormulaC16H25FN4O3S
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC Name(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H25FN4O3S/c1-3-18-16(21-8-6-14(22)11-21)19-7-9-25(23,24)20-13-5-4-12(2)15(17)10-13/h4-5,10,14,20,22H,3,6-9,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyOYZCOCLIMNBTTM-CQSZACIVSA-N
XLogP0.91
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide
CID 111210959
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
4-ethoxy-N-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958291
4-ethoxy-N-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958290
1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide
CID 111158314
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550610
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide (CID 111550332) is (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is OYZCOCLIMNBTTM-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25FN4O3S/c1-3-18-16(21-8-6-14(22)11-21)19-7-9-25(23,24)20-13-5-4-12(2)15(17)10-13/h4-5,10,14,20,22H,3,6-9,11H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 372.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).