3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide

C20H25NO3S2 — CID 132659492

IUPAC3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
SMILESCCC(NC(=O)CCSCc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S2/c1-3-19(17-9-11-18(12-10-17)26(2,23)24)21-20(22)13-14-25-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,21,22)
InChIKeyVWGFSWUSAZFTSH-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.98
Rot. Bonds9

About 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide

3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide (PubChem CID 132659492) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
PubChem CID132659492
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
SMILESCCC(NC(=O)CCSCc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H25NO3S2/c1-3-19(17-9-11-18(12-10-17)26(2,23)24)21-20(22)13-14-25-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,21,22)
InChIKeyVWGFSWUSAZFTSH-UHFFFAOYSA-N
XLogP3.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.98
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

3-benzylsulfanyl-N-butan-2-ylpropanamide
CID 19916451
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
2-[(2-fluorophenyl)methylsulfanyl]-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 132660181
3-(2,6-dichlorophenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100603883
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
1-[1-(4-methylsulfonylphenyl)propyl]-3-phenylurea
CID 50944728
3-(4-methoxyphenyl)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100592426
3-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 92675402
2,2-dimethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 95706556
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-2-phenylacetamide
CID 125054362
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
3-benzylsulfanyl-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651265

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide (CID 132659492) is 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide is CCC(NC(=O)CCSCc1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide?
The InChIKey is VWGFSWUSAZFTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-3-19(17-9-11-18(12-10-17)26(2,23)24)21-20(22)13-14-25-15-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,21,22).
What are the key properties of 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide?
3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide has a molecular weight of 391.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide is sourced from PubChem (CID 132659492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).