2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide

C28H25BrN2O3S2 — CID 126317339

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccccc2Sc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H25BrN2O3S2/c1-21-11-13-22(14-12-21)19-31(36(33,34)25-17-15-23(29)16-18-25)20-28(32)30-26-9-5-6-10-27(26)35-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,30,32)
InChIKeyFRQFXHAUZMFCTR-UHFFFAOYSA-N
MW581.56 g/mol
LogP6.74
Rot. Bonds9

About 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 126317339) has the molecular formula C28H25BrN2O3S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID126317339
Molecular FormulaC28H25BrN2O3S2
Molecular Weight581.56 g/mol
Exact Mass580.05
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccccc2Sc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H25BrN2O3S2/c1-21-11-13-22(14-12-21)19-31(36(33,34)25-17-15-23(29)16-18-25)20-28(32)30-26-9-5-6-10-27(26)35-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,30,32)
InChIKeyFRQFXHAUZMFCTR-UHFFFAOYSA-N
XLogP6.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 126371762
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
CID 126278937
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 126391482
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126085501
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 126392772
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 126371967
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126081673
N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,6-dichlorophenyl)acetamide
CID 126099420
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
CID 126086350
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-phenylsulfanylphenyl)acetamide
CID 45372488
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide (CID 126317339) is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide is Cc1ccc(CN(CC(=O)Nc2ccccc2Sc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is FRQFXHAUZMFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O3S2/c1-21-11-13-22(14-12-21)19-31(36(33,34)25-17-15-23(29)16-18-25)20-28(32)30-26-9-5-6-10-27(26)35-24-7-3-2-4-8-24/h2-18H,19-20H2,1H3,(H,30,32).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 581.56 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 126317339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).