N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide

C25H27NO2S — CID 41086505

IUPACN,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO2S/c1-28-23-14-16-24(17-15-23)29-18-8-13-25(27)26(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22/h2-7,9-12,14-17H,8,13,18-20H2,1H3
InChIKeyWTIUEAQYUSUKKB-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.80
Rot. Bonds10

About N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide

N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 41086505) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID41086505
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC NameN,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCOc1ccc(SCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO2S/c1-28-23-14-16-24(17-15-23)29-18-8-13-25(27)26(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22/h2-7,9-12,14-17H,8,13,18-20H2,1H3
InChIKeyWTIUEAQYUSUKKB-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
(E)-N-benzyl-N-[(4-methoxyphenyl)methyl]-4-oxo-7-phenylhept-5-enamide
CID 102401683
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132674681
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide (CID 41086505) is N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide is COc1ccc(SCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is WTIUEAQYUSUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-28-23-14-16-24(17-15-23)29-18-8-13-25(27)26(19-21-9-4-2-5-10-21)20-22-11-6-3-7-12-22/h2-7,9-12,14-17H,8,13,18-20H2,1H3.
What are the key properties of N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide?
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 405.56 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).