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

C28H37ClFN5O3S — CID 11678666

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

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11678666) has the molecular formula C28H37ClFN5O3S and a molecular weight of 578.15 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• PubChem CID: 11678666
• Molecular Formula: C28H37ClFN5O3S
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(NS(C)(=O)=O)c4)C[C@H]23)CC1
• InChI: InChI=1S/C28H37ClFN5O3S/c1-33-13-15-34(16-14-33)11-4-12-35(27(36)31-21-7-8-25(30)24(29)18-21)26-9-10-28(19-23(26)28)20-5-3-6-22(17-20)32-39(2,37)38/h3,5-8,17-18,23,26,32H,4,9-16,19H2,1-2H3,(H,31,36)/t23-,26-,28-/m1/s1
• InChIKey: PJOFDORDRUWYLO-KODFZCBSSA-N
• XLogP: 4.44
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11678666) is 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

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

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(NS(C)(=O)=O)c4)C[C@H]23)CC1.

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

The InChIKey is PJOFDORDRUWYLO-KODFZCBSSA-N. The full InChI is InChI=1S/C28H37ClFN5O3S/c1-33-13-15-34(16-14-33)11-4-12-35(27(36)31-21-7-8-25(30)24(29)18-21)26-9-10-28(19-23(26)28)20-5-3-6-22(17-20)32-39(2,37)38/h3,5-8,17-18,23,26,32H,4,9-16,19H2,1-2H3,(H,31,36)/t23-,26-,28-/m1/s1.

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

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 578.15 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(methanesulfonamido)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11678666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).