3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide

C16H25NO3S — CID 102609392

IUPAC3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)C(C)C)c1
InChIInChI=1S/C16H25NO3S/c1-6-15(18)13-8-7-9-14(10-13)21(19,20)17-11-16(4,5)12(2)3/h7-10,12,17H,6,11H2,1-5H3
InChIKeyHUJFOXZWPOFCGP-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.24
Rot. Bonds7

About 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide

3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide (PubChem CID 102609392) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
PubChem CID102609392
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)C(C)C)c1
InChIInChI=1S/C16H25NO3S/c1-6-15(18)13-8-7-9-14(10-13)21(19,20)17-11-16(4,5)12(2)3/h7-10,12,17H,6,11H2,1-5H3
InChIKeyHUJFOXZWPOFCGP-UHFFFAOYSA-N
XLogP3.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
CID 103836509
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide (CID 102609392) is 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC(C)(C)C(C)C)c1.
What is the InChIKey of 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is HUJFOXZWPOFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-15(18)13-8-7-9-14(10-13)21(19,20)17-11-16(4,5)12(2)3/h7-10,12,17H,6,11H2,1-5H3.
What are the key properties of 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide?
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 102609392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).