N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide

C24H25NO3S2 — CID 86961330

IUPACN-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H25NO3S2/c26-24(15-8-16-29-23-13-5-2-6-14-23)25-22-12-7-11-21(17-22)19-30(27,28)18-20-9-3-1-4-10-20/h1-7,9-14,17H,8,15-16,18-19H2,(H,25,26)
InChIKeyBMBGEEOEWORHMV-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.31
Rot. Bonds10

About N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide

N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide (PubChem CID 86961330) has the molecular formula C24H25NO3S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
PubChem CID86961330
Molecular FormulaC24H25NO3S2
Molecular Weight439.60 g/mol
Exact Mass439.13
IUPAC NameN-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H25NO3S2/c26-24(15-8-16-29-23-13-5-2-6-14-23)25-22-12-7-11-21(17-22)19-30(27,28)18-20-9-3-1-4-10-20/h1-7,9-14,17H,8,15-16,18-19H2,(H,25,26)
InChIKeyBMBGEEOEWORHMV-UHFFFAOYSA-N
XLogP5.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.31
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

N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
N-[3-(dimethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 4780433
4-phenylsulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 12954886
N-[3-(benzylsulfonylmethyl)phenyl]-2-(N-methylanilino)acetamide
CID 86962162
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-4-phenylsulfanylbutanamide
CID 86934519
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
4-phenylsulfanyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 18272046
3-amino-N-[3-(benzylsulfonylmethyl)phenyl]-2-methylbutanamide
CID 120501173
N-[3-(benzylsulfonylmethyl)phenyl]-2-phenylbenzamide
CID 86961326
N-[4-(diethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 18075261

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide (CID 86961330) is N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1cccc(CS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide?
The InChIKey is BMBGEEOEWORHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S2/c26-24(15-8-16-29-23-13-5-2-6-14-23)25-22-12-7-11-21(17-22)19-30(27,28)18-20-9-3-1-4-10-20/h1-7,9-14,17H,8,15-16,18-19H2,(H,25,26).
What are the key properties of N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide?
N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide has a molecular weight of 439.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfonylmethyl)phenyl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 86961330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).