N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide

C18H27NO4S — CID 44755784

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1OC
InChIInChI=1S/C18H27NO4S/c1-14(2)7-6-8-15(3)11-12-19-24(20,21)16-9-10-17(22-4)18(13-16)23-5/h7,9-11,13,19H,6,8,12H2,1-5H3/b15-11+
InChIKeyXXQDFGQEGXAATR-RVDMUPIBSA-N
MW353.48 g/mol
LogP3.67
Rot. Bonds9

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 44755784) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID44755784
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1OC
InChIInChI=1S/C18H27NO4S/c1-14(2)7-6-8-15(3)11-12-19-24(20,21)16-9-10-17(22-4)18(13-16)23-5/h7,9-11,13,19H,6,8,12H2,1-5H3/b15-11+
InChIKeyXXQDFGQEGXAATR-RVDMUPIBSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide (CID 44755784) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC/C=C(\C)CCC=C(C)C)cc1OC.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is XXQDFGQEGXAATR-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-14(2)7-6-8-15(3)11-12-19-24(20,21)16-9-10-17(22-4)18(13-16)23-5/h7,9-11,13,19H,6,8,12H2,1-5H3/b15-11+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 353.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 44755784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).