N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide

C16H21NO3S — CID 71608290

IUPACN,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC=C=CCCC=O)cc1
InChIInChI=1S/C16H21NO3S/c1-15-9-11-16(12-10-15)21(19,20)17(2)13-7-5-3-4-6-8-14-18/h4-5,9-12,14H,6-8,13H2,1-2H3
InChIKeyWBRFRGXQFSKGRK-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.70
Rot. Bonds8

About N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide

N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide (PubChem CID 71608290) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide
PubChem CID71608290
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC=C=CCCC=O)cc1
InChIInChI=1S/C16H21NO3S/c1-15-9-11-16(12-10-15)21(19,20)17(2)13-7-5-3-4-6-8-14-18/h4-5,9-12,14H,6-8,13H2,1-2H3
InChIKeyWBRFRGXQFSKGRK-UHFFFAOYSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide
CID 163689251
N-(3-amino-4-methylpentyl)-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119991959
N-tert-butyl-4-[methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 2136205
N-[2-[2-(2-iodoethynyl)phenyl]ethynyl]-4-methyl-N-(6-oxohexyl)benzenesulfonamide
CID 46930946
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
3,4-dimethyl-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 110416909
N-[[[dimethyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]silyl]oxy-dimethylsilyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 164683181

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide (CID 71608290) is N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCC=C=CCCC=O)cc1.
What is the InChIKey of N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide?
The InChIKey is WBRFRGXQFSKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-15-9-11-16(12-10-15)21(19,20)17(2)13-7-5-3-4-6-8-14-18/h4-5,9-12,14H,6-8,13H2,1-2H3.
What are the key properties of N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide?
N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-(8-oxoocta-3,4-dienyl)benzenesulfonamide is sourced from PubChem (CID 71608290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).