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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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).