N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine

C40H39BrN6O5S4 — CID 144915911

About N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine

N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine (PubChem CID 144915911) has the molecular formula C40H39BrN6O5S4 and a molecular weight of 891.96 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine
• PubChem CID: 144915911
• Molecular Formula: C40H39BrN6O5S4
• Molecular Weight: 891.96 g/mol
• Exact Mass: 890.10
• IUPAC Name: N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine
• SMILES: Cc1cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)ccc1CC1CCN(S(=O)(=O)c2ccc(-c3csc(Nc4ccc(Br)cc4)n3)cc2)C1
• InChI: InChI=1S/C40H39BrN6O5S4/c1-27-22-34(43-40-45-38(26-54-40)29-3-12-35(13-4-29)55(48,49)46-18-20-52-21-19-46)9-2-31(27)23-28-16-17-47(24-28)56(50,51)36-14-5-30(6-15-36)37-25-53-39(44-37)42-33-10-7-32(41)8-11-33/h2-15,22,25-26,28H,16-21,23-24H2,1H3,(H,42,44)(H,43,45)
• InChIKey: KHVMXXBMMBNDSY-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.96
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine?

The IUPAC name of N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine (CID 144915911) is N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine is Cc1cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)ccc1CC1CCN(S(=O)(=O)c2ccc(-c3csc(Nc4ccc(Br)cc4)n3)cc2)C1.

What is the InChIKey of N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine?

The InChIKey is KHVMXXBMMBNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BrN6O5S4/c1-27-22-34(43-40-45-38(26-54-40)29-3-12-35(13-4-29)55(48,49)46-18-20-52-21-19-46)9-2-31(27)23-28-16-17-47(24-28)56(50,51)36-14-5-30(6-15-36)37-25-53-39(44-37)42-33-10-7-32(41)8-11-33/h2-15,22,25-26,28H,16-21,23-24H2,1H3,(H,42,44)(H,43,45).

What are the key properties of N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine?

N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine has a molecular weight of 891.96 g/mol, XLogP of 8.77, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[4-[3-[[2-methyl-4-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]methyl]pyrrolidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 144915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).