3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide

C27H29NO2S — CID 46778480

IUPAC3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCSCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29NO2S/c1-27(2,3)23-14-12-21(13-15-23)26(30)22-10-7-11-24(18-22)28-25(29)16-17-31-19-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,28,29)
InChIKeyNEIWODPLCKBAEA-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.48
Rot. Bonds8

About 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide

3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide (PubChem CID 46778480) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
PubChem CID46778480
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCSCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29NO2S/c1-27(2,3)23-14-12-21(13-15-23)26(30)22-10-7-11-24(18-22)28-25(29)16-17-31-19-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,28,29)
InChIKeyNEIWODPLCKBAEA-UHFFFAOYSA-N
XLogP6.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 99951813
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
N-[3-(4-tert-butylbenzoyl)phenyl]-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 28633023
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[3-(4-tert-butylphenyl)propanoylamino]-N-cyclopropylbenzamide
CID 46698713
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 28580327

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide (CID 46778480) is 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCSCc3ccccc3)c2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide?
The InChIKey is NEIWODPLCKBAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-27(2,3)23-14-12-21(13-15-23)26(30)22-10-7-11-24(18-22)28-25(29)16-17-31-19-20-8-5-4-6-9-20/h4-15,18H,16-17,19H2,1-3H3,(H,28,29).
What are the key properties of 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide?
3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide has a molecular weight of 431.60 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[3-(4-tert-butylbenzoyl)phenyl]propanamide is sourced from PubChem (CID 46778480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).