2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C26H34BrN3O4S — CID 132629385

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34BrN3O4S/c1-19-12-14-21(15-13-19)17-29(20(2)26(32)28-23-9-5-4-6-10-23)25(31)18-30(35(3,33)34)24-11-7-8-22(27)16-24/h7-8,11-16,20,23H,4-6,9-10,17-18H2,1-3H3,(H,28,32)
InChIKeyVBAXDKGNSIHYQN-UHFFFAOYSA-N
MW564.55 g/mol
LogP4.39
Rot. Bonds9

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132629385) has the molecular formula C26H34BrN3O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132629385
Molecular FormulaC26H34BrN3O4S
Molecular Weight564.55 g/mol
Exact Mass563.15
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34BrN3O4S/c1-19-12-14-21(15-13-19)17-29(20(2)26(32)28-23-9-5-4-6-10-23)25(31)18-30(35(3,33)34)24-11-7-8-22(27)16-24/h7-8,11-16,20,23H,4-6,9-10,17-18H2,1-3H3,(H,28,32)
InChIKeyVBAXDKGNSIHYQN-UHFFFAOYSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide with MolForge

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Related Compounds

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544883
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196280
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513493
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632085
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125054651
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640202
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058993
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125085323
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132629385) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VBAXDKGNSIHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S/c1-19-12-14-21(15-13-19)17-29(20(2)26(32)28-23-9-5-4-6-10-23)25(31)18-30(35(3,33)34)24-11-7-8-22(27)16-24/h7-8,11-16,20,23H,4-6,9-10,17-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 564.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132629385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).