[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene

C13H16N4O2S — CID 164511134

IUPAC[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene
SMILES[N-]=[N+]=NS(=O)(=O)N(Cc1ccccc1)C1C=CCCC1
InChIInChI=1S/C13H16N4O2S/c14-15-16-20(18,19)17(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyORJZZCHIYUBTRY-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.15
Rot. Bonds5

About [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene

[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene (PubChem CID 164511134) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene.

Molecular Properties

Compound Name[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene
PubChem CID164511134
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene
SMILES[N-]=[N+]=NS(=O)(=O)N(Cc1ccccc1)C1C=CCCC1
InChIInChI=1S/C13H16N4O2S/c14-15-16-20(18,19)17(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2
InChIKeyORJZZCHIYUBTRY-UHFFFAOYSA-N
XLogP3.15
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzylsulfamide
CID 13801611
Ammonium, benzyltriethyl-, sulfate (2:1)
CID 29688
4-benzyl-N,N-dimethylpiperazine-1-sulfonamide
CID 669958
Sulfamoyl azide, methyl(phenylmethyl)-
CID 214667
N-[(3-fluorophenyl)methyl]-N-methylaminosulfonamide
CID 43132044
N-benzyl-N-methylsulfamoyl chloride
CID 12246982
N-Methyl-N-(phenylmethyl)sulfamide
CID 19889027
4-Benzylpiperazine-1-sulfonamide
CID 11230586
N-benzyl-N-isopropyl-N',N'-dimethylsulfamide
CID 669852
2-benzyl-4-methylidene-3H-thiazine 1,1-dioxide
CID 16060429
(3S)-N-benzyl-N-[benzyl-[(3R)-5-methylhex-1-en-3-yl]sulfamoyl]-5-methylhex-1-en-3-amine
CID 42628443
2H-1,2,6-Thiadiazine, tetrahydro-2-(phenylmethyl)-, 1,1-dioxide
CID 42544149

Frequently Asked Questions

What is the IUPAC name of [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene?
The IUPAC name of [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene (CID 164511134) is [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene.
What is the SMILES notation for [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene?
The canonical SMILES for [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene is [N-]=[N+]=NS(=O)(=O)N(Cc1ccccc1)C1C=CCCC1.
What is the InChIKey of [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene?
The InChIKey is ORJZZCHIYUBTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-15-16-20(18,19)17(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-5,7-9,13H,2,6,10-11H2.
What are the key properties of [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene?
[azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene has a molecular weight of 292.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [azidosulfonyl(cyclohex-2-en-1-yl)amino]methylbenzene is sourced from PubChem (CID 164511134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).