2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide

C13H21FN4O2S — CID 75259797

IUPAC2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1CNNC1c1ccc(F)cc1
InChIInChI=1S/C13H21FN4O2S/c1-15-21(19,20)7-6-16-8-11-9-17-18-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15-18H,6-9H2,1H3
InChIKeyWCCLDTIGYOOAIV-UHFFFAOYSA-N
MW316.40 g/mol
LogP-0.27
Rot. Bonds7

About 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide

2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide (PubChem CID 75259797) has the molecular formula C13H21FN4O2S and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide
PubChem CID75259797
Molecular FormulaC13H21FN4O2S
Molecular Weight316.40 g/mol
Exact Mass316.14
IUPAC Name2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCC1CNNC1c1ccc(F)cc1
InChIInChI=1S/C13H21FN4O2S/c1-15-21(19,20)7-6-16-8-11-9-17-18-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15-18H,6-9H2,1H3
InChIKeyWCCLDTIGYOOAIV-UHFFFAOYSA-N
XLogP-0.27
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
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 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide (CID 75259797) is 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCC1CNNC1c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide?
The InChIKey is WCCLDTIGYOOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2S/c1-15-21(19,20)7-6-16-8-11-9-17-18-13(11)10-2-4-12(14)5-3-10/h2-5,11,13,15-18H,6-9H2,1H3.
What are the key properties of 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide?
2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide has a molecular weight of 316.40 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 75259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).