N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide

C18H26N4O3S — CID 52986851

IUPACN-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C2NNCC2CNCCNS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C18H26N4O3S/c1-14-7-8-17(25-14)18-16(12-20-22-18)11-19-9-10-21-26(23,24)13-15-5-3-2-4-6-15/h2-8,16,18-22H,9-13H2,1H3
InChIKeyFIAPGYXAOIEPFZ-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.06
Rot. Bonds9

About N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide

N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide (PubChem CID 52986851) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide
PubChem CID52986851
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(C2NNCC2CNCCNS(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C18H26N4O3S/c1-14-7-8-17(25-14)18-16(12-20-22-18)11-19-9-10-21-26(23,24)13-15-5-3-2-4-6-15/h2-8,16,18-22H,9-13H2,1H3
InChIKeyFIAPGYXAOIEPFZ-UHFFFAOYSA-N
XLogP1.06
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide (CID 52986851) is N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide is Cc1ccc(C2NNCC2CNCCNS(=O)(=O)Cc2ccccc2)o1.
What is the InChIKey of N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide?
The InChIKey is FIAPGYXAOIEPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-14-7-8-17(25-14)18-16(12-20-22-18)11-19-9-10-21-26(23,24)13-15-5-3-2-4-6-15/h2-8,16,18-22H,9-13H2,1H3.
What are the key properties of N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide?
N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide has a molecular weight of 378.50 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(5-methylfuran-2-yl)pyrazolidin-4-yl]methylamino]ethyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 52986851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).