N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide

C15H30N4O2S — CID 120973217

IUPACN'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide
SMILESCS(=O)(=O)NC1CCCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H30N4O2S/c1-22(20,21)18-14-9-5-4-8-13(14)12-17-15(16)19-10-6-2-3-7-11-19/h13-14,18H,2-12H2,1H3,(H2,16,17)
InChIKeyMMOFAENTJBVNKQ-UHFFFAOYSA-N
MW330.50 g/mol
LogP1.29
Rot. Bonds4

About N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide

N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide (PubChem CID 120973217) has the molecular formula C15H30N4O2S and a molecular weight of 330.50 g/mol. Its IUPAC name is N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide
PubChem CID120973217
Molecular FormulaC15H30N4O2S
Molecular Weight330.50 g/mol
Exact Mass330.21
IUPAC NameN'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide
SMILESCS(=O)(=O)NC1CCCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H30N4O2S/c1-22(20,21)18-14-9-5-4-8-13(14)12-17-15(16)19-10-6-2-3-7-11-19/h13-14,18H,2-12H2,1H3,(H2,16,17)
InChIKeyMMOFAENTJBVNKQ-UHFFFAOYSA-N
XLogP1.29
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
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-(methanesulfonamido)cyclopentyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119161148
1-cyclopentyl-2-[[2-(methanesulfonamido)cyclopentyl]methyl]guanidine;hydroiodide
CID 119161149
2-[[2-(methanesulfonamido)cyclohexyl]methyl]-1-phenylguanidine;hydroiodide
CID 120973222
N-[2-(hydroxymethyl)cyclopentyl]methanesulfonamide
CID 103697796
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
N-[(1R,2R)-2-(methanesulfonamido)cyclohexyl]methanesulfonamide
CID 11043842
N'-[(1-methyl-2-oxopiperidin-4-yl)methyl]azepane-1-carboximidamide
CID 122125931
N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide
CID 122097381
N'-[2-(ethylsulfonylamino)ethyl]piperidine-1-carboximidamide
CID 111062631
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
N-(2-ethylcyclohexyl)azepane-1-sulfonamide
CID 47030327
N-[(1R,2S)-2-fluorocyclopentyl]methanesulfonamide
CID 130766267

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide (CID 120973217) is N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide is CS(=O)(=O)NC1CCCCC1C/N=C(\N)N1CCCCCC1.
What is the InChIKey of N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide?
The InChIKey is MMOFAENTJBVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2S/c1-22(20,21)18-14-9-5-4-8-13(14)12-17-15(16)19-10-6-2-3-7-11-19/h13-14,18H,2-12H2,1H3,(H2,16,17).
What are the key properties of N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide?
N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide has a molecular weight of 330.50 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide is sourced from PubChem (CID 120973217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).