1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C25H28ClFN4O4S2 — CID 164573141

About 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 164573141) has the molecular formula C25H28ClFN4O4S2 and a molecular weight of 567.11 g/mol. Its IUPAC name is 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• PubChem CID: 164573141
• Molecular Formula: C25H28ClFN4O4S2
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.12
• IUPAC Name: 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
• SMILES: CN(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H]1CCN(c2ccc(Cl)cc2F)C1
• InChI: InChI=1S/C25H28ClFN4O4S2/c1-29(2)37(34,35)21-11-9-20(10-12-21)36(32,33)28-23-6-4-5-7-25(23)30(3)19-14-15-31(17-19)24-13-8-18(26)16-22(24)27/h4-13,16,19,28H,14-15,17H2,1-3H3/t19-/m1/s1
• InChIKey: LDMMUOGCTUUCIH-LJQANCHMSA-N
• XLogP: 4.25
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The IUPAC name of 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 164573141) is 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

What is the SMILES notation for 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The canonical SMILES for 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H]1CCN(c2ccc(Cl)cc2F)C1.

What is the InChIKey of 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

The InChIKey is LDMMUOGCTUUCIH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClFN4O4S2/c1-29(2)37(34,35)21-11-9-20(10-12-21)36(32,33)28-23-6-4-5-7-25(23)30(3)19-14-15-31(17-19)24-13-8-18(26)16-22(24)27/h4-13,16,19,28H,14-15,17H2,1-3H3/t19-/m1/s1.

What are the key properties of 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?

1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 567.11 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 164573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).