N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide

C16H25NO3S — CID 63834820

IUPACN-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-6-21(19,20)17-14-9-7-13(8-10-14)15(18)11-12(2)16(3,4)5/h7-10,12,17H,6,11H2,1-5H3
InChIKeyHSMOZVOZSIZEKB-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.70
Rot. Bonds6

About N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide

N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide (PubChem CID 63834820) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide
PubChem CID63834820
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-6-21(19,20)17-14-9-7-13(8-10-14)15(18)11-12(2)16(3,4)5/h7-10,12,17H,6,11H2,1-5H3
InChIKeyHSMOZVOZSIZEKB-UHFFFAOYSA-N
XLogP3.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43339119
N-(4-acetylphenyl)ethanesulfonamide
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4-bromo-N-[4-(ethylsulfonylamino)phenyl]benzamide
CID 47051930
N-[4-[3-(2,2-difluoroethoxy)propanoyl]phenyl]ethanesulfonamide
CID 103206500
4-(ethylsulfonylamino)benzenecarbothioamide
CID 24696000
2-chloro-N-[4-(ethylsulfonylamino)phenyl]propanamide
CID 54867179
N-[4-(3,3,3-trifluoropropanoyl)phenyl]propane-1-sulfonamide
CID 43161175
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
CID 55017437
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
(2S)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-3-methylpentanamide
CID 61172500

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide (CID 63834820) is N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)CC(C)C(C)(C)C)cc1.
What is the InChIKey of N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide?
The InChIKey is HSMOZVOZSIZEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-21(19,20)17-14-9-7-13(8-10-14)15(18)11-12(2)16(3,4)5/h7-10,12,17H,6,11H2,1-5H3.
What are the key properties of N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide?
N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide has a molecular weight of 311.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4-trimethylpentanoyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 63834820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).