N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide

C25H25BrN2O4S — CID 167156763

IUPACN-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(=O)C(C)(C)c3ccc(Br)cc3)nc2)cc1
InChIInChI=1S/C25H25BrN2O4S/c1-4-33(31,32)21-12-5-17(6-13-21)15-23(29)28-20-11-14-22(27-16-20)24(30)25(2,3)18-7-9-19(26)10-8-18/h5-14,16H,4,15H2,1-3H3,(H,28,29)
InChIKeyWNMRAWYJYNDSIN-UHFFFAOYSA-N
MW529.46 g/mol
LogP4.98
Rot. Bonds8

About N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 167156763) has the molecular formula C25H25BrN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID167156763
Molecular FormulaC25H25BrN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.07
IUPAC NameN-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(=O)C(C)(C)c3ccc(Br)cc3)nc2)cc1
InChIInChI=1S/C25H25BrN2O4S/c1-4-33(31,32)21-12-5-17(6-13-21)15-23(29)28-20-11-14-22(27-16-20)24(30)25(2,3)18-7-9-19(26)10-8-18/h5-14,16H,4,15H2,1-3H3,(H,28,29)
InChIKeyWNMRAWYJYNDSIN-UHFFFAOYSA-N
XLogP4.98
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[6-[2-methyl-2-(1-methylpyrazol-4-yl)propanoyl]-3-pyridinyl]acetamide
CID 170314500
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
2-(4-bromophenyl)-N-(6-fluoro-3-pyridinyl)acetamide
CID 103789943
1-(5-amino-2-pyridinyl)-2-(4-bromophenyl)-2-methylpropan-1-one
CID 164562679
3-(4-bromophenyl)sulfonyl-N-(4-tert-butylphenyl)propanamide
CID 56603857
2-(4-bromophenyl)-N-[6-(dipropylamino)-3-pyridinyl]acetamide
CID 113015729
N-(4-bromophenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838362
2-[5-[[2-(4-bromophenyl)acetyl]amino]-2-pyridinyl]acetic acid
CID 107338937
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060
N-(5-chloro-2-fluorophenyl)-2-[6-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-pyridinyl]-2-methylpropanamide
CID 145231824
2-(4-bromophenyl)-N-[6-(N-methylanilino)-3-pyridinyl]acetamide
CID 113016501

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 167156763) is N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(=O)C(C)(C)c3ccc(Br)cc3)nc2)cc1.
What is the InChIKey of N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is WNMRAWYJYNDSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O4S/c1-4-33(31,32)21-12-5-17(6-13-21)15-23(29)28-20-11-14-22(27-16-20)24(30)25(2,3)18-7-9-19(26)10-8-18/h5-14,16H,4,15H2,1-3H3,(H,28,29).
What are the key properties of N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 529.46 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-bromophenyl)-2-methylpropanoyl]-3-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 167156763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).