N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide

C26H29NO2S — CID 30387379

IUPACN-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H29NO2S/c1-20(2)19-25(21-9-5-3-6-10-21)27-26(28)22-13-15-23(16-14-22)29-17-18-30-24-11-7-4-8-12-24/h3-16,20,25H,17-19H2,1-2H3,(H,27,28)/t25-/m0/s1
InChIKeyBSJBFJOENZSAHH-VWLOTQADSA-N
MW419.59 g/mol
LogP6.37
Rot. Bonds10

About N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide

N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 30387379) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID30387379
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC NameN-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H29NO2S/c1-20(2)19-25(21-9-5-3-6-10-21)27-26(28)22-13-15-23(16-14-22)29-17-18-30-24-11-7-4-8-12-24/h3-16,20,25H,17-19H2,1-2H3,(H,27,28)/t25-/m0/s1
InChIKeyBSJBFJOENZSAHH-VWLOTQADSA-N
XLogP6.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.37
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

N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-[(1S)-3-methyl-1-phenylbutyl]-4-(phenylsulfanylmethyl)benzamide
CID 28577439
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
4-amino-N-(3-methyl-1-phenylbutyl)benzamide
CID 43707132
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
4-acetamido-N-(3-methyl-1-phenylbutyl)benzamide
CID 78799180
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
N-cycloheptyl-4-(2-phenylsulfanylethoxy)benzamide
CID 92677205
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 30387379) is N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide is CC(C)C[C@H](NC(=O)c1ccc(OCCSc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is BSJBFJOENZSAHH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-20(2)19-25(21-9-5-3-6-10-21)27-26(28)22-13-15-23(16-14-22)29-17-18-30-24-11-7-4-8-12-24/h3-16,20,25H,17-19H2,1-2H3,(H,27,28)/t25-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 419.59 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-phenylbutyl]-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 30387379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).