N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

C21H28N4O2S2 — CID 111748856

IUPACN-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S2/c1-22-21(23-14-18-8-6-7-11-20(18)24-29(2,26)27)25-13-12-17(15-25)16-28-19-9-4-3-5-10-19/h3-11,17,24H,12-16H2,1-2H3,(H,22,23)
InChIKeyDOZGNNWLHTYCIQ-UHFFFAOYSA-N
MW432.62 g/mol
LogP3.25
Rot. Bonds7

About N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide

N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748856) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111748856
Molecular FormulaC21H28N4O2S2
Molecular Weight432.62 g/mol
Exact Mass432.17
IUPAC NameN-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C21H28N4O2S2/c1-22-21(23-14-18-8-6-7-11-20(18)24-29(2,26)27)25-13-12-17(15-25)16-28-19-9-4-3-5-10-19/h3-11,17,24H,12-16H2,1-2H3,(H,22,23)
InChIKeyDOZGNNWLHTYCIQ-UHFFFAOYSA-N
XLogP3.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697
N-(2-ethylsulfonylethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749492
N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 119145426
N-(furan-2-ylmethyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748677
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N'-methyl-3-(phenylsulfanylmethyl)-N-(2-prop-2-enylsulfanylethyl)pyrrolidine-1-carboximidamide
CID 111749150
N'-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749524
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide (CID 111748856) is N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1NS(C)(=O)=O)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DOZGNNWLHTYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-22-21(23-14-18-8-6-7-11-20(18)24-29(2,26)27)25-13-12-17(15-25)16-28-19-9-4-3-5-10-19/h3-11,17,24H,12-16H2,1-2H3,(H,22,23).
What are the key properties of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide?
N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 432.62 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).