N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide

C18H24N4O2S2 — CID 119142931

IUPACN'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccccc2C)C1
InChIInChI=1S/C18H24N4O2S2/c1-13-5-3-4-6-16(13)14-9-10-22(12-14)18(20-2)21-11-15-7-8-17(25-15)26(19,23)24/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyMIKVPQUTCHRMKS-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.27
Rot. Bonds4

About N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 119142931) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID119142931
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC NameN'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccccc2C)C1
InChIInChI=1S/C18H24N4O2S2/c1-13-5-3-4-6-16(13)14-9-10-22(12-14)18(20-2)21-11-15-7-8-17(25-15)26(19,23)24/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24)
InChIKeyMIKVPQUTCHRMKS-UHFFFAOYSA-N
XLogP2.27
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.27
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-(4-methoxyphenyl)-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731780
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479451
N'-methyl-3-(phenylmethoxymethyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527104
4-ethoxy-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111958145
4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
CID 119115897
N'-methyl-3-(2-methylphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142900
N'-methyl-3-(2-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119142894
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142946
N-ethyl-2-(2-methylphenyl)-N'-[(5-sulfamoylthiophen-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109481186
N'-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidine-1-carboximidamide
CID 119142953
3-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
N',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide (CID 119142931) is N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)N1CCC(c2ccccc2C)C1.
What is the InChIKey of N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is MIKVPQUTCHRMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-13-5-3-4-6-16(13)14-9-10-22(12-14)18(20-2)21-11-15-7-8-17(25-15)26(19,23)24/h3-8,14H,9-12H2,1-2H3,(H,20,21)(H2,19,23,24).
What are the key properties of N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 392.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(2-methylphenyl)-N-[(5-sulfamoylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119142931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).