N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C28H23BrN2O2S — CID 18906909

IUPACN-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3Br)c3ccccc3)c2)c1
InChIInChI=1S/C28H23BrN2O2S/c1-19-9-7-12-21(17-19)27(32)30-22-13-8-14-23(18-22)34-26(20-10-3-2-4-11-20)28(33)31-25-16-6-5-15-24(25)29/h2-18,26H,1H3,(H,30,32)(H,31,33)
InChIKeyLMJALPZMVUGPLU-UHFFFAOYSA-N
MW531.48 g/mol
LogP7.48
Rot. Bonds7

About N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906909) has the molecular formula C28H23BrN2O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906909
Molecular FormulaC28H23BrN2O2S
Molecular Weight531.48 g/mol
Exact Mass530.07
IUPAC NameN-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3Br)c3ccccc3)c2)c1
InChIInChI=1S/C28H23BrN2O2S/c1-19-9-7-12-21(17-19)27(32)30-22-13-8-14-23(18-22)34-26(20-10-3-2-4-11-20)28(33)31-25-16-6-5-15-24(25)29/h2-18,26H,1H3,(H,30,32)(H,31,33)
InChIKeyLMJALPZMVUGPLU-UHFFFAOYSA-N
XLogP7.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906977
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
4-methyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907195

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906909) is N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3Br)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is LMJALPZMVUGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O2S/c1-19-9-7-12-21(17-19)27(32)30-22-13-8-14-23(18-22)34-26(20-10-3-2-4-11-20)28(33)31-25-16-6-5-15-24(25)29/h2-18,26H,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 531.48 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).