4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide

C18H22N2O2S — CID 6368598

IUPAC4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/C=CC3(CC=CCC3)CC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-15-5-7-17(8-6-15)23(21,22)20-19-16-9-13-18(14-10-16)11-3-2-4-12-18/h2-3,5-9,13,20H,4,10-12,14H2,1H3/b19-16-
InChIKeyDCCIVMNOLZRSIS-MNDPQUGUSA-N
MW330.45 g/mol
LogP3.71
Rot. Bonds3

About 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide

4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide (PubChem CID 6368598) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide
PubChem CID6368598
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/C=CC3(CC=CCC3)CC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-15-5-7-17(8-6-15)23(21,22)20-19-16-9-13-18(14-10-16)11-3-2-4-12-18/h2-3,5-9,13,20H,4,10-12,14H2,1H3/b19-16-
InChIKeyDCCIVMNOLZRSIS-MNDPQUGUSA-N
XLogP3.71
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide (CID 6368598) is 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/C=CC3(CC=CCC3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide?
The InChIKey is DCCIVMNOLZRSIS-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-15-5-7-17(8-6-15)23(21,22)20-19-16-9-13-18(14-10-16)11-3-2-4-12-18/h2-3,5-9,13,20H,4,10-12,14H2,1H3/b19-16-.
What are the key properties of 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide has a molecular weight of 330.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-spiro[5.5]undeca-4,9-dien-3-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 6368598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).