1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide

C18H24FN3O4S2 — CID 134373774

IUPAC1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide
SMILESCS(=O)NC(=O)C1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H24FN3O4S2/c1-27(25)20-17(23)13-6-9-21(10-7-13)18(24)22-11-8-16(12-22)28(26)15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3,(H,20,23)
InChIKeySCAPAOUWKRZOAK-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.25
Rot. Bonds4

About 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide

1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide (PubChem CID 134373774) has the molecular formula C18H24FN3O4S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide
PubChem CID134373774
Molecular FormulaC18H24FN3O4S2
Molecular Weight429.54 g/mol
Exact Mass429.12
IUPAC Name1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide
SMILESCS(=O)NC(=O)C1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H24FN3O4S2/c1-27(25)20-17(23)13-6-9-21(10-7-13)18(24)22-11-8-16(12-22)28(26)15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3,(H,20,23)
InChIKeySCAPAOUWKRZOAK-UHFFFAOYSA-N
XLogP1.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide (CID 134373774) is 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide is CS(=O)NC(=O)C1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide?
The InChIKey is SCAPAOUWKRZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S2/c1-27(25)20-17(23)13-6-9-21(10-7-13)18(24)22-11-8-16(12-22)28(26)15-4-2-14(19)3-5-15/h2-5,13,16H,6-12H2,1H3,(H,20,23).
What are the key properties of 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide?
1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide is sourced from PubChem (CID 134373774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).