5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide

C22H18Br2N2O2S2 — CID 4604381

IUPAC5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2SC)cc1
InChIInChI=1S/C22H18Br2N2O2S2/c1-29-19-9-3-13(23)11-17(19)21(27)25-15-5-7-16(8-6-15)26-22(28)18-12-14(24)4-10-20(18)30-2/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyDEDJKCOEKAMHFI-UHFFFAOYSA-N
MW566.34 g/mol
LogP7.16
Rot. Bonds6

About 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide

5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide (PubChem CID 4604381) has the molecular formula C22H18Br2N2O2S2 and a molecular weight of 566.34 g/mol. Its IUPAC name is 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
PubChem CID4604381
Molecular FormulaC22H18Br2N2O2S2
Molecular Weight566.34 g/mol
Exact Mass563.92
IUPAC Name5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
SMILESCSc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2SC)cc1
InChIInChI=1S/C22H18Br2N2O2S2/c1-29-19-9-3-13(23)11-17(19)21(27)25-15-5-7-16(8-6-15)26-22(28)18-12-14(24)4-10-20(18)30-2/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyDEDJKCOEKAMHFI-UHFFFAOYSA-N
XLogP7.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.34
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-hydroxy-N-(4-methylsulfanylphenyl)benzamide
CID 47435970
5-bromo-2-fluoro-N-(4-hydroxyphenyl)benzamide
CID 28739625
2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
CID 43980757
2,5-dibromo-N-(4-propan-2-yloxyphenyl)benzamide
CID 114370108
N-(3-bromo-4-methylphenyl)-2-methylsulfanylbenzamide
CID 112725117
2,5-dibromo-N-(3-methylsulfanylphenyl)benzamide
CID 1020120
N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
5-bromo-N-(4-tert-butylphenyl)-2-methylbenzamide
CID 65307677
5-bromo-2-methoxy-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1299225
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
4-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367797
5-bromo-N-(4-bromophenyl)-2-hydroxybenzamide;5-bromo-2-hydroxy-N-phenylbenzamide
CID 175557226

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide?
The IUPAC name of 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide (CID 4604381) is 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide?
The canonical SMILES for 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide is CSc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2SC)cc1.
What is the InChIKey of 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide?
The InChIKey is DEDJKCOEKAMHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O2S2/c1-29-19-9-3-13(23)11-17(19)21(27)25-15-5-7-16(8-6-15)26-22(28)18-12-14(24)4-10-20(18)30-2/h3-12H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide?
5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide has a molecular weight of 566.34 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 4604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).