1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C15H19FN2O4S — CID 168713559

IUPAC1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C15H19FN2O4S/c1-10(2)7-14(19)17-11-3-5-12(6-4-11)18-9-13(8-15(18)20)23(16,21)22/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyDZDDHAUXHFRAPK-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.08
Rot. Bonds5

About 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713559) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713559
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C15H19FN2O4S/c1-10(2)7-14(19)17-11-3-5-12(6-4-11)18-9-13(8-15(18)20)23(16,21)22/h3-6,10,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyDZDDHAUXHFRAPK-UHFFFAOYSA-N
XLogP2.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713846
3-methyl-N-[4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]butanamide
CID 168669646
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
N-[4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)phenyl]acetamide
CID 168716951
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713630
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
CID 168715999

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713559) is 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CC(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is DZDDHAUXHFRAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-10(2)7-14(19)17-11-3-5-12(6-4-11)18-9-13(8-15(18)20)23(16,21)22/h3-6,10,13H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 342.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).