N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide

C16H25NO3S — CID 65042545

IUPACN-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NC(CC)(CC)CC)c1
InChIInChI=1S/C16H25NO3S/c1-5-15(18)13-10-9-11-14(12-13)21(19,20)17-16(6-2,7-3)8-4/h9-12,17H,5-8H2,1-4H3
InChIKeyKKKZSEFCTOYWKO-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.53
Rot. Bonds8

About N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide

N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide (PubChem CID 65042545) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
PubChem CID65042545
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NC(CC)(CC)CC)c1
InChIInChI=1S/C16H25NO3S/c1-5-15(18)13-10-9-11-14(12-13)21(19,20)17-16(6-2,7-3)8-4/h9-12,17H,5-8H2,1-4H3
InChIKeyKKKZSEFCTOYWKO-UHFFFAOYSA-N
XLogP3.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
3-propanoylbenzenesulfonic acid
CID 148597255
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
N-(3,4-dimethylphenyl)-3-propanoylbenzenesulfonamide
CID 112838625
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide (CID 65042545) is N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NC(CC)(CC)CC)c1.
What is the InChIKey of N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide?
The InChIKey is KKKZSEFCTOYWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-15(18)13-10-9-11-14(12-13)21(19,20)17-16(6-2,7-3)8-4/h9-12,17H,5-8H2,1-4H3.
What are the key properties of N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide?
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 65042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).