N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C24H35FN4O4S — CID 140653781

IUPACN-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCCCCC3OCCC(C)(C)O3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H35FN4O4S/c1-24(2)11-13-32-23(33-24)6-4-5-12-26-21-15-29(34(30,31)22-16-28(3)17-27-22)14-20(21)18-7-9-19(25)10-8-18/h7-10,16-17,20-21,23,26H,4-6,11-15H2,1-3H3
InChIKeyMAKZNFUPFMNPHW-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.02
Rot. Bonds9

About N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 140653781) has the molecular formula C24H35FN4O4S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID140653781
Molecular FormulaC24H35FN4O4S
Molecular Weight494.63 g/mol
Exact Mass494.24
IUPAC NameN-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCCCCC3OCCC(C)(C)O3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H35FN4O4S/c1-24(2)11-13-32-23(33-24)6-4-5-12-26-21-15-29(34(30,31)22-16-28(3)17-27-22)14-20(21)18-7-9-19(25)10-8-18/h7-10,16-17,20-21,23,26H,4-6,11-15H2,1-3H3
InChIKeyMAKZNFUPFMNPHW-UHFFFAOYSA-N
XLogP3.02
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 140653781) is N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(NCCCCC3OCCC(C)(C)O3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is MAKZNFUPFMNPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O4S/c1-24(2)11-13-32-23(33-24)6-4-5-12-26-21-15-29(34(30,31)22-16-28(3)17-27-22)14-20(21)18-7-9-19(25)10-8-18/h7-10,16-17,20-21,23,26H,4-6,11-15H2,1-3H3.
What are the key properties of N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 494.63 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethyl-1,3-dioxan-2-yl)butyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 140653781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).