N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C17H28N4O2S2 — CID 109441757

IUPACN-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CC2CCCCC2C1
InChIInChI=1S/C17H28N4O2S2/c1-18-17(21-11-13-6-4-5-7-14(13)12-21)19-10-15-8-9-16(24-15)25(22,23)20(2)3/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,18,19)
InChIKeyUGZBBMFXLDQHHW-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.20
Rot. Bonds4

About N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109441757) has the molecular formula C17H28N4O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109441757
Molecular FormulaC17H28N4O2S2
Molecular Weight384.57 g/mol
Exact Mass384.17
IUPAC NameN-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CC2CCCCC2C1
InChIInChI=1S/C17H28N4O2S2/c1-18-17(21-11-13-6-4-5-7-14(13)12-21)19-10-15-8-9-16(24-15)25(22,23)20(2)3/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,18,19)
InChIKeyUGZBBMFXLDQHHW-UHFFFAOYSA-N
XLogP2.20
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724439
4-benzyl-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111152564
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114598
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479451
4-benzylidene-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414303
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 119130815
N',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909431
4-acetyl-N'-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]piperazine-1-carboximidamide
CID 119115897
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393866
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-methylurea
CID 47132005
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244881

Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109441757) is N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)s1)N1CC2CCCCC2C1.
What is the InChIKey of N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is UGZBBMFXLDQHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S2/c1-18-17(21-11-13-6-4-5-7-14(13)12-21)19-10-15-8-9-16(24-15)25(22,23)20(2)3/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,18,19).
What are the key properties of N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 384.57 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109441757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).