N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide

C14H17NO3S — CID 15533711

IUPACN-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
SMILESC=C=CCN(CCC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h4,6-9,12H,1,5,10-11H2,2H3
InChIKeyBNPUDWWSBWBLAT-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.92
Rot. Bonds7

About N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide

N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide (PubChem CID 15533711) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
PubChem CID15533711
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
SMILESC=C=CCN(CCC=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h4,6-9,12H,1,5,10-11H2,2H3
InChIKeyBNPUDWWSBWBLAT-UHFFFAOYSA-N
XLogP1.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide?
The IUPAC name of N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide (CID 15533711) is N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide.
What is the SMILES notation for N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide?
The canonical SMILES for N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide is C=C=CCN(CCC=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide?
The InChIKey is BNPUDWWSBWBLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h4,6-9,12H,1,5,10-11H2,2H3.
What are the key properties of N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide?
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide is sourced from PubChem (CID 15533711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).