[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate

C18H18N2O6S2 — CID 91405583

IUPAC[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate
SMILESO=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O6S2/c21-27(22,15-9-3-1-4-10-15)25-19-17-13-7-8-14-18(17)20-26-28(23,24)16-11-5-2-6-12-16/h1-6,9-14,19-20H,7-8H2
InChIKeyMEVARYSCTRKYEL-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.37
Rot. Bonds8

About [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate

[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate (PubChem CID 91405583) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate.

Molecular Properties

Compound Name[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate
PubChem CID91405583
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate
SMILESO=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O6S2/c21-27(22,15-9-3-1-4-10-15)25-19-17-13-7-8-14-18(17)20-26-28(23,24)16-11-5-2-6-12-16/h1-6,9-14,19-20H,7-8H2
InChIKeyMEVARYSCTRKYEL-UHFFFAOYSA-N
XLogP2.37
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
CID 91432119
(cyclohexen-1-ylamino) benzenesulfonate
CID 91196759
(cycloocten-1-ylamino) benzenesulfonate
CID 91274866
(cyclododecen-1-ylamino) benzenesulfonate
CID 91037986
(2-fluoroanilino) benzenesulfonate
CID 57261347
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
anilino 4-nitrobenzenesulfonate
CID 24975818
anilino 3-methylbenzenesulfonate
CID 54430055
fluoro benzenesulfonate
CID 145272167
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
cyclooctyl benzenesulfonate
CID 89439910
amino benzenesulfonate;zinc
CID 175523856

Frequently Asked Questions

What is the IUPAC name of [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate?
The IUPAC name of [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate (CID 91405583) is [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate.
What is the SMILES notation for [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate?
The canonical SMILES for [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate is O=S(=O)(ONC1=CCCC=C1NOS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate?
The InChIKey is MEVARYSCTRKYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c21-27(22,15-9-3-1-4-10-15)25-19-17-13-7-8-14-18(17)20-26-28(23,24)16-11-5-2-6-12-16/h1-6,9-14,19-20H,7-8H2.
What are the key properties of [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate?
[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate has a molecular weight of 422.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate is sourced from PubChem (CID 91405583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).