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

C25H32BrN3O4S — CID 132627044

IUPAC2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C25H32BrN3O4S/c1-18-8-4-5-9-20(18)16-28(19(2)25(31)27-22-10-6-7-11-22)24(30)17-29(34(3,32)33)23-14-12-21(26)13-15-23/h4-5,8-9,12-15,19,22H,6-7,10-11,16-17H2,1-3H3,(H,27,31)
InChIKeyFTZPCYFMMYMOCG-UHFFFAOYSA-N
MW550.52 g/mol
LogP4.00
Rot. Bonds9

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

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132627044) has the molecular formula C25H32BrN3O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132627044
Molecular FormulaC25H32BrN3O4S
Molecular Weight550.52 g/mol
Exact Mass549.13
IUPAC Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C25H32BrN3O4S/c1-18-8-4-5-9-20(18)16-28(19(2)25(31)27-22-10-6-7-11-22)24(30)17-29(34(3,32)33)23-14-12-21(26)13-15-23/h4-5,8-9,12-15,19,22H,6-7,10-11,16-17H2,1-3H3,(H,27,31)
InChIKeyFTZPCYFMMYMOCG-UHFFFAOYSA-N
XLogP4.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132617977
N-cyclopentyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132635066
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555927
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051616
N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132621519
(2R)-N-cyclopentyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125059182
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051703
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683795
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132621479
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132627044) is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)C(C)C(=O)NC1CCCC1.
What is the InChIKey of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is FTZPCYFMMYMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3O4S/c1-18-8-4-5-9-20(18)16-28(19(2)25(31)27-22-10-6-7-11-22)24(30)17-29(34(3,32)33)23-14-12-21(26)13-15-23/h4-5,8-9,12-15,19,22H,6-7,10-11,16-17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 550.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132627044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).