N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C26H36BrN3O5S — CID 100736027

About N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100736027) has the molecular formula C26H36BrN3O5S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 100736027
• Molecular Formula: C26H36BrN3O5S
• Molecular Weight: 582.56 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
• SMILES: COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C26H36BrN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-11-13-22(27)14-12-21)25(31)10-7-15-30(36(5,33)34)23-8-6-9-24(16-23)35-4/h6,8-9,11-14,16,19-20H,7,10,15,17-18H2,1-5H3,(H,28,32)/t20-/m0/s1
• InChIKey: ZQFJILLBYWRHDZ-FQEVSTJZSA-N
• XLogP: 4.19
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 100736027) is N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is ZQFJILLBYWRHDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36BrN3O5S/c1-19(2)17-28-26(32)20(3)29(18-21-11-13-22(27)14-12-21)25(31)10-7-15-30(36(5,33)34)23-8-6-9-24(16-23)35-4/h6,8-9,11-14,16,19-20H,7,10,15,17-18H2,1-5H3,(H,28,32)/t20-/m0/s1.

What are the key properties of N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?

N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 582.56 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).