N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H36BrN3O4S — CID 125078845

IUPACN-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-12-14-23(27)15-13-22)25(31)11-8-16-30(35(5,33)34)24-10-7-6-9-20(24)3/h6-7,9-10,12-15,19,21H,8,11,16-18H2,1-5H3,(H,28,32)/t21-/m1/s1
InChIKeyGOFFWTOVFSXRTP-OAQYLSRUSA-N
MW566.56 g/mol
LogP4.49
Rot. Bonds12

About N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125078845) has the molecular formula C26H36BrN3O4S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125078845
Molecular FormulaC26H36BrN3O4S
Molecular Weight566.56 g/mol
Exact Mass565.16
IUPAC NameN-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-12-14-23(27)15-13-22)25(31)11-8-16-30(35(5,33)34)24-10-7-6-9-20(24)3/h6-7,9-10,12-15,19,21H,8,11,16-18H2,1-5H3,(H,28,32)/t21-/m1/s1
InChIKeyGOFFWTOVFSXRTP-OAQYLSRUSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211687
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125088790
N-[(4-bromophenyl)methyl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125090639
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211874
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
N-[(3-bromophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085430
N-[(4-bromophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085503
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
N-[(4-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132679198
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132731639
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125078845) is N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is GOFFWTOVFSXRTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36BrN3O4S/c1-19(2)17-28-26(32)21(4)29(18-22-12-14-23(27)15-13-22)25(31)11-8-16-30(35(5,33)34)24-10-7-6-9-20(24)3/h6-7,9-10,12-15,19,21H,8,11,16-18H2,1-5H3,(H,28,32)/t21-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 566.56 g/mol, XLogP of 4.49, 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-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125078845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).