N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide

C22H18BrNO2S — CID 22781193

IUPACN-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO2S/c1-15-4-2-3-5-20(15)22(26)24-18-10-12-19(13-11-18)27-14-21(25)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,26)
InChIKeyFKNSJXACPHCMMW-UHFFFAOYSA-N
MW440.36 g/mol
LogP5.98
Rot. Bonds6

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

N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 22781193) has the molecular formula C22H18BrNO2S and a molecular weight of 440.36 g/mol. Its IUPAC name is N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID22781193
Molecular FormulaC22H18BrNO2S
Molecular Weight440.36 g/mol
Exact Mass439.02
IUPAC NameN-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO2S/c1-15-4-2-3-5-20(15)22(26)24-18-10-12-19(13-11-18)27-14-21(25)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,26)
InChIKeyFKNSJXACPHCMMW-UHFFFAOYSA-N
XLogP5.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-2-methylbenzamide
CID 19631146
N-[4-[2-(dimethylamino)acetyl]phenyl]-2-methylbenzamide
CID 170896427
N-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775724
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22780504
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (CID 22781193) is N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(SCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is FKNSJXACPHCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2S/c1-15-4-2-3-5-20(15)22(26)24-18-10-12-19(13-11-18)27-14-21(25)16-6-8-17(23)9-7-16/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 440.36 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 22781193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).