N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

C26H36BrN3O4S — CID 132629718

IUPACN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-6-13-28-26(32)21(4)29(18-22-9-11-23(27)12-10-22)25(31)8-7-14-30(35(5,33)34)24-16-19(2)15-20(3)17-24/h9-12,15-17,21H,6-8,13-14,18H2,1-5H3,(H,28,32)
InChIKeyBDWCXBCWMXAALR-UHFFFAOYSA-N
MW566.56 g/mol
LogP4.56
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132629718) has the molecular formula C26H36BrN3O4S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID132629718
Molecular FormulaC26H36BrN3O4S
Molecular Weight566.56 g/mol
Exact Mass565.16
IUPAC NameN-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-6-13-28-26(32)21(4)29(18-22-9-11-23(27)12-10-22)25(31)8-7-14-30(35(5,33)34)24-16-19(2)15-20(3)17-24/h9-12,15-17,21H,6-8,13-14,18H2,1-5H3,(H,28,32)
InChIKeyBDWCXBCWMXAALR-UHFFFAOYSA-N
XLogP4.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132624999
N-[(4-bromophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132624995
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100577934
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132642527
N-[(3,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100509109
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100576717
N-[(4-bromophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132632386
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132733999
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132680490
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730977
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682648

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132629718) is N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is BDWCXBCWMXAALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O4S/c1-6-13-28-26(32)21(4)29(18-22-9-11-23(27)12-10-22)25(31)8-7-14-30(35(5,33)34)24-16-19(2)15-20(3)17-24/h9-12,15-17,21H,6-8,13-14,18H2,1-5H3,(H,28,32).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 566.56 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132629718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).