N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide

C16H15Br2NOS — CID 3694417

IUPACN-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C16H15Br2NOS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)
InChIKeyBNVUXRLFOQMUNX-UHFFFAOYSA-N
MW429.18 g/mol
LogP5.72
Rot. Bonds6

About N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide

N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide (PubChem CID 3694417) has the molecular formula C16H15Br2NOS and a molecular weight of 429.18 g/mol. Its IUPAC name is N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
PubChem CID3694417
Molecular FormulaC16H15Br2NOS
Molecular Weight429.18 g/mol
Exact Mass426.92
IUPAC NameN-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1ccc(Br)cc1Br
InChIInChI=1S/C16H15Br2NOS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)
InChIKeyBNVUXRLFOQMUNX-UHFFFAOYSA-N
XLogP5.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-fluorophenyl)-3-phenylsulfanylpropanamide
CID 47249027
N-(2,4-dibromophenyl)hexanamide
CID 4251482
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 41085814
N-(3-hydroxyphenyl)-4-phenylsulfanylbutanamide
CID 129189701
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-(2,4-dibromophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16591578
4-[[2-(2,4-dibromoanilino)-2-oxoethyl]amino]butanoic acid
CID 43473555
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide (CID 3694417) is N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1ccc(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide?
The InChIKey is BNVUXRLFOQMUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NOS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20).
What are the key properties of N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide?
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide has a molecular weight of 429.18 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 3694417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).