4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide

C18H24FN5O3S — CID 43072714

IUPAC4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide
SMILESN#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1
InChIInChI=1S/C18H24FN5O3S/c19-16-3-1-14(2-4-16)17(13-20)22-9-11-23(12-10-22)18(25)15-5-7-24(8-6-15)28(21,26)27/h1-4,15,17H,5-12H2,(H2,21,26,27)
InChIKeyPIMBTFUKKOBHLT-UHFFFAOYSA-N
MW409.49 g/mol
LogP0.45
Rot. Bonds4

About 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide

4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide (PubChem CID 43072714) has the molecular formula C18H24FN5O3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide
PubChem CID43072714
Molecular FormulaC18H24FN5O3S
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide
SMILESN#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1
InChIInChI=1S/C18H24FN5O3S/c19-16-3-1-14(2-4-16)17(13-20)22-9-11-23(12-10-22)18(25)15-5-7-24(8-6-15)28(21,26)27/h1-4,15,17H,5-12H2,(H2,21,26,27)
InChIKeyPIMBTFUKKOBHLT-UHFFFAOYSA-N
XLogP0.45
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide?
The IUPAC name of 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide (CID 43072714) is 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide is N#CC(c1ccc(F)cc1)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1.
What is the InChIKey of 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide?
The InChIKey is PIMBTFUKKOBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3S/c19-16-3-1-14(2-4-16)17(13-20)22-9-11-23(12-10-22)18(25)15-5-7-24(8-6-15)28(21,26)27/h1-4,15,17H,5-12H2,(H2,21,26,27).
What are the key properties of 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide?
4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide has a molecular weight of 409.49 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyano-(4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidine-1-sulfonamide is sourced from PubChem (CID 43072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).