N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

C20H32N4O2S — CID 111738282

IUPACN',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N1CCC(C)(C)C1
InChIInChI=1S/C20H32N4O2S/c1-20(2)11-14-23(16-20)19(21-3)22-15-17-9-5-6-10-18(17)27(25,26)24-12-7-4-8-13-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3,(H,21,22)
InChIKeyOGHRXAPXGSHPKP-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.67
Rot. Bonds4

About N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111738282) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111738282
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC NameN',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N1CCC(C)(C)C1
InChIInChI=1S/C20H32N4O2S/c1-20(2)11-14-23(16-20)19(21-3)22-15-17-9-5-6-10-18(17)27(25,26)24-12-7-4-8-13-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3,(H,21,22)
InChIKeyOGHRXAPXGSHPKP-UHFFFAOYSA-N
XLogP2.67
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739639
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111738700
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733388
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
1-(1-piperidin-1-ylpropan-2-yl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 112829659
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
4-(aminomethyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]oxane-4-carboxamide
CID 120920802
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]cyclopropane-1-carboxamide
CID 24626058
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739127

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111738282) is N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N1CCC(C)(C)C1.
What is the InChIKey of N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is OGHRXAPXGSHPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-20(2)11-14-23(16-20)19(21-3)22-15-17-9-5-6-10-18(17)27(25,26)24-12-7-4-8-13-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3,(H,21,22).
What are the key properties of N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 392.57 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).