N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide

C18H21NO2S — CID 4788720

IUPACN-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide
SMILESCOc1cccc(CNC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H21NO2S/c1-21-16-8-5-7-15(13-16)14-19-18(20)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,19,20)
InChIKeySIQDRQOTQQJVRC-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.88
Rot. Bonds8

About N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide

N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide (PubChem CID 4788720) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide
PubChem CID4788720
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide
SMILESCOc1cccc(CNC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H21NO2S/c1-21-16-8-5-7-15(13-16)14-19-18(20)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,19,20)
InChIKeySIQDRQOTQQJVRC-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide (CID 4788720) is N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide is COc1cccc(CNC(=O)CCCSc2ccccc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide?
The InChIKey is SIQDRQOTQQJVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-21-16-8-5-7-15(13-16)14-19-18(20)11-6-12-22-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,19,20).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide?
N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide has a molecular weight of 315.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 4788720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).