N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide

C17H24Cl3NO3S — CID 5220374

IUPACN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
SMILESCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24Cl3NO3S/c1-2-3-4-5-6-10-13-15(22)21-16(17(18,19)20)25(23,24)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3,(H,21,22)
InChIKeyNYIMPZNBVYBROG-UHFFFAOYSA-N
MW428.81 g/mol
LogP5.02
Rot. Bonds10

About N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide

N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide (PubChem CID 5220374) has the molecular formula C17H24Cl3NO3S and a molecular weight of 428.81 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
PubChem CID5220374
Molecular FormulaC17H24Cl3NO3S
Molecular Weight428.81 g/mol
Exact Mass427.05
IUPAC NameN-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
SMILESCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24Cl3NO3S/c1-2-3-4-5-6-10-13-15(22)21-16(17(18,19)20)25(23,24)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3,(H,21,22)
InChIKeyNYIMPZNBVYBROG-UHFFFAOYSA-N
XLogP5.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]octadecanamide
CID 98129817
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
N-[1,5-bis(benzenesulfonyl)-5-(butanoylamino)pentyl]butanamide
CID 12012269
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
N-(2,2,2-trichloro-1-hydroxyethyl)octanamide
CID 2833337
N-(2,2,2-trichloro-1-hydroxyethyl)decanamide
CID 21176444
CID 160842704
CID 160842704
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide?
The IUPAC name of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide (CID 5220374) is N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide is CCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide?
The InChIKey is NYIMPZNBVYBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl3NO3S/c1-2-3-4-5-6-10-13-15(22)21-16(17(18,19)20)25(23,24)14-11-8-7-9-12-14/h7-9,11-12,16H,2-6,10,13H2,1H3,(H,21,22).
What are the key properties of N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide?
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide has a molecular weight of 428.81 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide is sourced from PubChem (CID 5220374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).