N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide

C13H19NO4S — CID 107857568

IUPACN-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NOC(C)(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-5-12(15)10-7-6-8-11(9-10)19(16,17)14-18-13(2,3)4/h6-9,14H,5H2,1-4H3
InChIKeyHNLWUUODMJKVPX-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.29
Rot. Bonds5

About N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide

N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide (PubChem CID 107857568) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
PubChem CID107857568
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NOC(C)(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-5-12(15)10-7-6-8-11(9-10)19(16,17)14-18-13(2,3)4/h6-9,14H,5H2,1-4H3
InChIKeyHNLWUUODMJKVPX-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
3-propanoylbenzenesulfonic acid
CID 148597255
N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
CID 103836509
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
3-fluoro-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724295
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide?
The IUPAC name of N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide (CID 107857568) is N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NOC(C)(C)C)c1.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide?
The InChIKey is HNLWUUODMJKVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-12(15)10-7-6-8-11(9-10)19(16,17)14-18-13(2,3)4/h6-9,14H,5H2,1-4H3.
What are the key properties of N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide?
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 107857568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).