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

C13H23FN2O3S — CID 168714819

IUPAC1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCCNC1CCCCC1
InChIInChI=1S/C13H23FN2O3S/c14-20(18,19)12-9-13(17)16(10-12)8-4-7-15-11-5-2-1-3-6-11/h11-12,15H,1-10H2
InChIKeyQSXRIHPGHZMRNV-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.20
Rot. Bonds6

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

1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714819) has the molecular formula C13H23FN2O3S and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714819
Molecular FormulaC13H23FN2O3S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCCNC1CCCCC1
InChIInChI=1S/C13H23FN2O3S/c14-20(18,19)12-9-13(17)16(10-12)8-4-7-15-11-5-2-1-3-6-11/h11-12,15H,1-10H2
InChIKeyQSXRIHPGHZMRNV-UHFFFAOYSA-N
XLogP1.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714819) is 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCCNC1CCCCC1.
What is the InChIKey of 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is QSXRIHPGHZMRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O3S/c14-20(18,19)12-9-13(17)16(10-12)8-4-7-15-11-5-2-1-3-6-11/h11-12,15H,1-10H2.
What are the key properties of 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 306.40 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylamino)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).