1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine

C8H17N3O2S — CID 153377533

IUPAC1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine
SMILES[H]/N=N/CC1(N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H17N3O2S/c1-14(12,13)7-2-4-8(9,5-3-7)6-11-10/h7,10H,2-6,9H2,1H3/b11-10+
InChIKeyMCRKILSUJWFOTE-ZHACJKMWSA-N
MW219.31 g/mol
LogP0.70
Rot. Bonds3

About 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine

1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine (PubChem CID 153377533) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine
PubChem CID153377533
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine
SMILES[H]/N=N/CC1(N)CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C8H17N3O2S/c1-14(12,13)7-2-4-8(9,5-3-7)6-11-10/h7,10H,2-6,9H2,1H3/b11-10+
InChIKeyMCRKILSUJWFOTE-ZHACJKMWSA-N
XLogP0.70
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S)-1-(aminomethyl)-3-methylsulfonylcyclopentan-1-amine
CID 99997527
1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 158001531
4-methylsulfonyl-1,1-di(propan-2-yl)cyclohexane
CID 176767659
4-methyl-1-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 62619918
N'-methyl-4-methylsulfonylpiperidine-1-carboximidamide
CID 89374676
4-methylsulfonylpiperidine-1-carboxamide
CID 130659169
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
1-ethyl-4-methylsulfonylcycloheptane
CID 58832068
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
[(1S,3R)-1-(aminomethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997499

Frequently Asked Questions

What is the IUPAC name of 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine?
The IUPAC name of 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine (CID 153377533) is 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine is [H]/N=N/CC1(N)CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine?
The InChIKey is MCRKILSUJWFOTE-ZHACJKMWSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-14(12,13)7-2-4-8(9,5-3-7)6-11-10/h7,10H,2-6,9H2,1H3/b11-10+.
What are the key properties of 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine?
1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine has a molecular weight of 219.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazenylmethyl)-4-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 153377533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).