1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H21FN2O4S — CID 168714791

IUPAC1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C(CCN1CC(S(=O)(=O)F)CC1=O)NC1CCCCC1
InChIInChI=1S/C13H21FN2O4S/c14-21(19,20)11-8-13(18)16(9-11)7-6-12(17)15-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17)
InChIKeyLXSMQUONYOEQTA-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.73
Rot. Bonds5

About 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714791) has the molecular formula C13H21FN2O4S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714791
Molecular FormulaC13H21FN2O4S
Molecular Weight320.39 g/mol
Exact Mass320.12
IUPAC Name1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C(CCN1CC(S(=O)(=O)F)CC1=O)NC1CCCCC1
InChIInChI=1S/C13H21FN2O4S/c14-21(19,20)11-8-13(18)16(9-11)7-6-12(17)15-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17)
InChIKeyLXSMQUONYOEQTA-UHFFFAOYSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714791) is 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C(CCN1CC(S(=O)(=O)F)CC1=O)NC1CCCCC1.
What is the InChIKey of 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LXSMQUONYOEQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O4S/c14-21(19,20)11-8-13(18)16(9-11)7-6-12(17)15-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17).
What are the key properties of 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 320.39 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylamino)-3-oxopropyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).