1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium

C7H16N2O2S — CID 21029931

IUPAC1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
SMILES[CH2-][NH+]1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h8H,1,3-7H2,2H3
InChIKeyFCZUYMUOFNUZKM-UHFFFAOYSA-N
MW192.28 g/mol
LogP-1.67
Rot. Bonds1

About 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium

1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium (PubChem CID 21029931) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
PubChem CID21029931
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
SMILES[CH2-][NH+]1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h8H,1,3-7H2,2H3
InChIKeyFCZUYMUOFNUZKM-UHFFFAOYSA-N
XLogP-1.67
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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1-methylsulfonylpiperazine
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(3S)-1-methylsulfonylpiperidin-3-ol
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1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
1-methylsulfonylpiperidine-4-thiol
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(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
3,3-difluoro-1-methylsulfonylpiperidine
CID 164644528
ethenyl 4-methylsulfonylpiperazine-1-sulfonate
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4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane
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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium?
The IUPAC name of 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium (CID 21029931) is 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium?
The canonical SMILES for 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium is [CH2-][NH+]1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium?
The InChIKey is FCZUYMUOFNUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h8H,1,3-7H2,2H3.
What are the key properties of 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium?
1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium has a molecular weight of 192.28 g/mol, XLogP of -1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium is sourced from PubChem (CID 21029931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).