3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea

C28H36ClFN4O3S — CID 11613829

About 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea (PubChem CID 11613829) has the molecular formula C28H36ClFN4O3S and a molecular weight of 563.14 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea
• PubChem CID: 11613829
• Molecular Formula: C28H36ClFN4O3S
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(S(C)(=O)=O)cc4)C[C@H]23)CC1
• InChI: InChI=1S/C28H36ClFN4O3S/c1-32-14-16-33(17-15-32)12-3-13-34(27(35)31-21-6-9-25(30)24(29)18-21)26-10-11-28(19-23(26)28)20-4-7-22(8-5-20)38(2,36)37/h4-9,18,23,26H,3,10-17,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1
• InChIKey: GADPOBKQVALWOX-KODFZCBSSA-N
• XLogP: 4.47
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea (CID 11613829) is 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(S(C)(=O)=O)cc4)C[C@H]23)CC1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea?

The InChIKey is GADPOBKQVALWOX-KODFZCBSSA-N. The full InChI is InChI=1S/C28H36ClFN4O3S/c1-32-14-16-33(17-15-32)12-3-13-34(27(35)31-21-6-9-25(30)24(29)18-21)26-10-11-28(19-23(26)28)20-4-7-22(8-5-20)38(2,36)37/h4-9,18,23,26H,3,10-17,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea has a molecular weight of 563.14 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-(4-methylsulfonylphenyl)-2-bicyclo[3.1.0]hexanyl]urea is sourced from PubChem (CID 11613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).