N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide

C14H19NO3S — CID 103526960

IUPACN-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC=C(C)C)c1
InChIInChI=1S/C14H19NO3S/c1-4-14(16)12-6-5-7-13(10-12)19(17,18)15-9-8-11(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyWDCSJVGSKFQZBW-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.52
Rot. Bonds6

About N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide

N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide (PubChem CID 103526960) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
PubChem CID103526960
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC=C(C)C)c1
InChIInChI=1S/C14H19NO3S/c1-4-14(16)12-6-5-7-13(10-12)19(17,18)15-9-8-11(2)3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyWDCSJVGSKFQZBW-UHFFFAOYSA-N
XLogP2.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
3-propanoylbenzenesulfonic acid
CID 148597255
N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
CID 103836509

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide (CID 103526960) is N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC=C(C)C)c1.
What is the InChIKey of N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide?
The InChIKey is WDCSJVGSKFQZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-14(16)12-6-5-7-13(10-12)19(17,18)15-9-8-11(2)3/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide?
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 103526960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).