[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C24H30Cl2N4O4S — CID 163598443

About [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 163598443) has the molecular formula C24H30Cl2N4O4S and a molecular weight of 541.50 g/mol. Its IUPAC name is [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 163598443
• Molecular Formula: C24H30Cl2N4O4S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.14
• IUPAC Name: [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: C[C@@H](Oc1ccc(N)cc1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H30Cl2N4O4S/c1-16(34-19-6-4-18(27)5-7-19)20-14-29(15-21(20)17-3-8-22(25)23(26)13-17)24(31)28-9-11-30(12-10-28)35(2,32)33/h3-8,13,16,20-21H,9-12,14-15,27H2,1-2H3/t16-,20+,21+/m1/s1
• InChIKey: GVMSMYNFDZRGIZ-CZAAIQMYSA-N
• XLogP: 3.76
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 163598443) is [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is C[C@@H](Oc1ccc(N)cc1)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is GVMSMYNFDZRGIZ-CZAAIQMYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O4S/c1-16(34-19-6-4-18(27)5-7-19)20-14-29(15-21(20)17-3-8-22(25)23(26)13-17)24(31)28-9-11-30(12-10-28)35(2,32)33/h3-8,13,16,20-21H,9-12,14-15,27H2,1-2H3/t16-,20+,21+/m1/s1.

What are the key properties of [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 541.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 163598443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).