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

C18H27ClN4O2S — CID 109442581

IUPACN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1cccc(Cl)c1)N1CC2CCCCC2C1
InChIInChI=1S/C18H27ClN4O2S/c1-20-18(23-12-14-5-2-3-6-15(14)13-23)21-9-10-22-26(24,25)17-8-4-7-16(19)11-17/h4,7-8,11,14-15,22H,2-3,5-6,9-10,12-13H2,1H3,(H,20,21)
InChIKeyJDBBXLKBMRBXFW-UHFFFAOYSA-N
MW398.96 g/mol
LogP2.32
Rot. Bonds5

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

N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442581) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442581
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC NameN-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCNS(=O)(=O)c1cccc(Cl)c1)N1CC2CCCCC2C1
InChIInChI=1S/C18H27ClN4O2S/c1-20-18(23-12-14-5-2-3-6-15(14)13-23)21-9-10-22-26(24,25)17-8-4-7-16(19)11-17/h4,7-8,11,14-15,22H,2-3,5-6,9-10,12-13H2,1H3,(H,20,21)
InChIKeyJDBBXLKBMRBXFW-UHFFFAOYSA-N
XLogP2.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.32
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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Related Compounds

N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111210097
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735846
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957505
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983775
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443268
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391739
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391738
3-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 43066015
N-[2-(benzenesulfonamido)ethyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211789
1-benzyl-3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methylguanidine
CID 110952824

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442581) is N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCNS(=O)(=O)c1cccc(Cl)c1)N1CC2CCCCC2C1.
What is the InChIKey of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is JDBBXLKBMRBXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2S/c1-20-18(23-12-14-5-2-3-6-15(14)13-23)21-9-10-22-26(24,25)17-8-4-7-16(19)11-17/h4,7-8,11,14-15,22H,2-3,5-6,9-10,12-13H2,1H3,(H,20,21).
What are the key properties of N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 398.96 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).