N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide

C16H27FN4O2S — CID 52989691

IUPACN-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCC1CNNC1c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H27FN4O2S/c1-3-21(24(2,22)23)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3
InChIKeyGIBZZGQYCCPNEW-UHFFFAOYSA-N
MW358.48 g/mol
LogP0.85
Rot. Bonds9

About N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide

N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide (PubChem CID 52989691) has the molecular formula C16H27FN4O2S and a molecular weight of 358.48 g/mol. Its IUPAC name is N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide
PubChem CID52989691
Molecular FormulaC16H27FN4O2S
Molecular Weight358.48 g/mol
Exact Mass358.18
IUPAC NameN-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide
SMILESCCN(CCCNCC1CNNC1c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H27FN4O2S/c1-3-21(24(2,22)23)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3
InChIKeyGIBZZGQYCCPNEW-UHFFFAOYSA-N
XLogP0.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide (CID 52989691) is N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide is CCN(CCCNCC1CNNC1c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide?
The InChIKey is GIBZZGQYCCPNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O2S/c1-3-21(24(2,22)23)10-4-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,14,16,18-20H,3-4,9-12H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide?
N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide has a molecular weight of 358.48 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 52989691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).