[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H28FN5O3S — CID 168676444

IUPAC[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNCCNCCNCCNCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H28FN5O3S/c14-23(21,22)11-12-9-13(20)19(10-12)8-7-18-6-5-17-4-3-16-2-1-15/h12,16-18H,1-11,15H2
InChIKeyORPNCVIUSVVLKW-UHFFFAOYSA-N
MW353.46 g/mol
LogP-2.14
Rot. Bonds13

About [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676444) has the molecular formula C13H28FN5O3S and a molecular weight of 353.46 g/mol. Its IUPAC name is [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676444
Molecular FormulaC13H28FN5O3S
Molecular Weight353.46 g/mol
Exact Mass353.19
IUPAC Name[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNCCNCCNCCNCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H28FN5O3S/c14-23(21,22)11-12-9-13(20)19(10-12)8-7-18-6-5-17-4-3-16-2-1-15/h12,16-18H,1-11,15H2
InChIKeyORPNCVIUSVVLKW-UHFFFAOYSA-N
XLogP-2.14
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2-hydroxypropylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674730
[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676446
1-[2-[3-(2-aminoethylamino)propylamino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714844
[5-oxo-1-(3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676412
1-[2-(2-aminoethylamino)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501612
[5-oxo-1-(3-phenylsulfanylpropyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676424
[1-[2-(benzimidazol-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676551
[1-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681907
[1-(2-ethylhexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674809
[1-[2-(tert-butylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675045
[1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676383
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676444) is [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is NCCNCCNCCNCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ORPNCVIUSVVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FN5O3S/c14-23(21,22)11-12-9-13(20)19(10-12)8-7-18-6-5-17-4-3-16-2-1-15/h12,16-18H,1-11,15H2.
What are the key properties of [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 353.46 g/mol, XLogP of -2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).