N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide

C18H18BrNO2S — CID 19299435

IUPACN-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO2S/c1-2-4-18(22)20-15-5-3-6-16(11-15)23-12-17(21)13-7-9-14(19)10-8-13/h3,5-11H,2,4,12H2,1H3,(H,20,22)
InChIKeyXGOOLHQQUMPJSP-UHFFFAOYSA-N
MW392.32 g/mol
LogP5.16
Rot. Bonds7

About N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide

N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 19299435) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID19299435
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC NameN-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO2S/c1-2-4-18(22)20-15-5-3-6-16(11-15)23-12-17(21)13-7-9-14(19)10-8-13/h3,5-11H,2,4,12H2,1H3,(H,20,22)
InChIKeyXGOOLHQQUMPJSP-UHFFFAOYSA-N
XLogP5.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19299434
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912435
N-[4-[2-(4-chlorophenyl)sulfanylacetyl]phenyl]butanamide
CID 7434036
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 18901591
N-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 19299517

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide (CID 19299435) is N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is XGOOLHQQUMPJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c1-2-4-18(22)20-15-5-3-6-16(11-15)23-12-17(21)13-7-9-14(19)10-8-13/h3,5-11H,2,4,12H2,1H3,(H,20,22).
What are the key properties of N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide?
N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 392.32 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 19299435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).