N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide

C21H34N4O2S — CID 111153437

IUPACN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC(C)CC(C)C1
InChIInChI=1S/C21H34N4O2S/c1-17-13-18(2)16-24(15-17)21(22-3)23-14-19-9-11-25(12-10-19)28(26,27)20-7-5-4-6-8-20/h4-8,17-19H,9-16H2,1-3H3,(H,22,23)
InChIKeyCIRMASTZOGPFAP-UHFFFAOYSA-N
MW406.60 g/mol
LogP2.64
Rot. Bonds4

About N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide (PubChem CID 111153437) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
PubChem CID111153437
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC NameN-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC(C)CC(C)C1
InChIInChI=1S/C21H34N4O2S/c1-17-13-18(2)16-24(15-17)21(22-3)23-14-19-9-11-25(12-10-19)28(26,27)20-7-5-4-6-8-20/h4-8,17-19H,9-16H2,1-3H3,(H,22,23)
InChIKeyCIRMASTZOGPFAP-UHFFFAOYSA-N
XLogP2.64
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.64
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-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111960617
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960616
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
N-(cyclopropylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154391
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171857

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide?
The IUPAC name of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide (CID 111153437) is N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide?
The canonical SMILES for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC(C)CC(C)C1.
What is the InChIKey of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide?
The InChIKey is CIRMASTZOGPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-17-13-18(2)16-24(15-17)21(22-3)23-14-19-9-11-25(12-10-19)28(26,27)20-7-5-4-6-8-20/h4-8,17-19H,9-16H2,1-3H3,(H,22,23).
What are the key properties of N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide?
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide has a molecular weight of 406.60 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide is sourced from PubChem (CID 111153437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).