1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C10H20FN3O3S — CID 168714820

IUPAC1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCCNCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C10H20FN3O3S/c11-18(16,17)9-7-10(15)14(8-9)6-2-5-13-4-1-3-12/h9,13H,1-8,12H2
InChIKeyKGPWCQWKMVQYGI-UHFFFAOYSA-N
MW281.35 g/mol
LogP-0.78
Rot. Bonds8

About 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714820) has the molecular formula C10H20FN3O3S and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714820
Molecular FormulaC10H20FN3O3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC Name1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESNCCCNCCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C10H20FN3O3S/c11-18(16,17)9-7-10(15)14(8-9)6-2-5-13-4-1-3-12/h9,13H,1-8,12H2
InChIKeyKGPWCQWKMVQYGI-UHFFFAOYSA-N
XLogP-0.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-difluoropropyl)-4-pyrrolidin-1-ylsulfonylbutanamide;hydrochloride
CID 120408189
N-(3-amino-2,2-difluoropropyl)-4-pyrrolidin-1-ylsulfonylbutanamide
CID 120408190
5-Oxopyrrolidine-3-sulfonyl fluoride
CID 131071626
N-ethyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-sulfonamide
CID 136519936
[1-(1-Aminopentan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674791
[1-(3-Aminopentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674792
[5-Oxo-1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674964
[1-(3-Amino-2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675139
[5-Oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675168
[1-(3-Acetamidopropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675213
[1-(2-Acetamidoethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675214
[1-[3-(Dipropylamino)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675277

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714820) is 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is NCCCNCCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is KGPWCQWKMVQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FN3O3S/c11-18(16,17)9-7-10(15)14(8-9)6-2-5-13-4-1-3-12/h9,13H,1-8,12H2.
What are the key properties of 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 281.35 g/mol, XLogP of -0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).