N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C19H30N4O2S — CID 109442601

IUPACN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C19H30N4O2S/c1-15-7-9-18(10-8-15)26(24,25)22-12-11-21-19(20-2)23-13-16-5-3-4-6-17(16)14-23/h7-10,16-17,22H,3-6,11-14H2,1-2H3,(H,20,21)
InChIKeyJGOSEHBBIIKVHG-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.97
Rot. Bonds5

About N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442601) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442601
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C19H30N4O2S/c1-15-7-9-18(10-8-15)26(24,25)22-12-11-21-19(20-2)23-13-16-5-3-4-6-17(16)14-23/h7-10,16-17,22H,3-6,11-14H2,1-2H3,(H,20,21)
InChIKeyJGOSEHBBIIKVHG-UHFFFAOYSA-N
XLogP1.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442601) is N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is JGOSEHBBIIKVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-15-7-9-18(10-8-15)26(24,25)22-12-11-21-19(20-2)23-13-16-5-3-4-6-17(16)14-23/h7-10,16-17,22H,3-6,11-14H2,1-2H3,(H,20,21).
What are the key properties of N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 378.54 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).