N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide

C18H21NO3S — CID 4826814

IUPACN-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H21NO3S/c1-21-14-10-11-17(22-2)16(13-14)19-18(20)9-6-12-23-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,20)
InChIKeyNBHYYZXNXVOBDA-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.21
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide

N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide (PubChem CID 4826814) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide
PubChem CID4826814
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide
SMILESCOc1ccc(OC)c(NC(=O)CCCSc2ccccc2)c1
InChIInChI=1S/C18H21NO3S/c1-21-14-10-11-17(22-2)16(13-14)19-18(20)9-6-12-23-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,20)
InChIKeyNBHYYZXNXVOBDA-UHFFFAOYSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.21
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-(2,5-Dimethoxyphenyl)acetamide
CID 77015
2',5'-Dimethoxyacetoacetanilide
CID 80777
N-[4-(3-Methoxy-phenylsulfanyl)-phenyl]-butyramide
CID 15453821
Acetamide, N-(2,5-dimethoxyphenyl)-2-phenylthio-
CID 532046
2-(benzylthio)-N-(3-methoxyphenyl)propanamide
CID 2890397
3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2166593
N-(2-ethoxyphenyl)-3-[(4-methoxyphenyl)sulfonyl]propanamide
CID 3360803
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 1010065
N-(2,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 531788
N-(2,5-Dimethoxyphenyl)butanamide
CID 306871
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 137353879
2',5'-Dimethoxypropionanilide
CID 730454

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide (CID 4826814) is N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide is COc1ccc(OC)c(NC(=O)CCCSc2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide?
The InChIKey is NBHYYZXNXVOBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-14-10-11-17(22-2)16(13-14)19-18(20)9-6-12-23-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,20).
What are the key properties of N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide?
N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide has a molecular weight of 331.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 4826814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).