S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate

C18H21NO3S2 — CID 20732133

IUPACS-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(C)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-14(13-23-15(2)20)19(3)24(21,22)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
InChIKeyFLASXTGHTWINMT-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.64
Rot. Bonds6

About S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate

S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate (PubChem CID 20732133) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
PubChem CID20732133
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC NameS-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(C)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-14(13-23-15(2)20)19(3)24(21,22)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
InChIKeyFLASXTGHTWINMT-UHFFFAOYSA-N
XLogP3.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(4R)-4-[methyl-(4-phenylsulfanylphenyl)sulfonylamino]pentyl] ethanethioate
CID 59983876
S-[2-[2-(dimethylamino)ethyl-(4-phenylsulfanylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732126
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
N-(4-aminobutan-2-yl)-N-methylbenzenesulfonamide
CID 63225180
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986126

Frequently Asked Questions

What is the IUPAC name of S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate?
The IUPAC name of S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate (CID 20732133) is S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate?
The canonical SMILES for S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate is CC(=O)SCC(C)N(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate?
The InChIKey is FLASXTGHTWINMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-14(13-23-15(2)20)19(3)24(21,22)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3.
What are the key properties of S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate?
S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate has a molecular weight of 363.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate is sourced from PubChem (CID 20732133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).