N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide

C17H19NO3S2 — CID 141033299

IUPACN-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
SMILESCC(=O)NCCCS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S2/c1-14(19)18-12-5-13-23(20,21)17-10-8-16(9-11-17)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,18,19)
InChIKeyJYAAPVVLDCJOFZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.14
Rot. Bonds7

About N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide

N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide (PubChem CID 141033299) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
PubChem CID141033299
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC NameN-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
SMILESCC(=O)NCCCS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S2/c1-14(19)18-12-5-13-23(20,21)17-10-8-16(9-11-17)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,18,19)
InChIKeyJYAAPVVLDCJOFZ-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 95156784
methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate
CID 21130588
N-[3-[(5-methyl-2-pyridinyl)sulfonyl]propyl]acetamide
CID 75482740
3-(4-chlorophenyl)sulfonyl-N-(3-phenylsulfanylpropyl)propanamide
CID 46584501
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
2-amino-N-[3-(benzenesulfonyl)propyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120667950
N-(2-pyridin-4-ylsulfonylethyl)acetamide
CID 19079196
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
N-[3-(2-phenylethylsulfonylamino)propyl]acetamide
CID 110292134
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
CID 120590590
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide?
The IUPAC name of N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide (CID 141033299) is N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide.
What is the SMILES notation for N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide?
The canonical SMILES for N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide is CC(=O)NCCCS(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide?
The InChIKey is JYAAPVVLDCJOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-14(19)18-12-5-13-23(20,21)17-10-8-16(9-11-17)22-15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,18,19).
What are the key properties of N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide?
N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide has a molecular weight of 349.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide is sourced from PubChem (CID 141033299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).