[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

C19H21NO4S — CID 75249343

IUPAC[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESCC1=CC(=O)C(C2CCCCC2)=CC1=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3
InChIKeyRSMZOLWJZGIWOV-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.78
Rot. Bonds4

About [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate

[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (PubChem CID 75249343) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.

Molecular Properties

Compound Name[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
PubChem CID75249343
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
SMILESCC1=CC(=O)C(C2CCCCC2)=CC1=NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3
InChIKeyRSMZOLWJZGIWOV-UHFFFAOYSA-N
XLogP3.78
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The IUPAC name of [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate (CID 75249343) is [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate.
What is the SMILES notation for [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The canonical SMILES for [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is CC1=CC(=O)C(C2CCCCC2)=CC1=NOS(=O)(=O)c1ccccc1.
What is the InChIKey of [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
The InChIKey is RSMZOLWJZGIWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3.
What are the key properties of [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate?
[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate has a molecular weight of 359.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate is sourced from PubChem (CID 75249343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).