1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C14H18FN3O4S — CID 168713846

IUPAC1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCN(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C14H18FN3O4S/c1-17(2)9-13(19)16-10-3-5-11(6-4-10)18-8-12(7-14(18)20)23(15,21)22/h3-6,12H,7-9H2,1-2H3,(H,16,19)
InChIKeyLCBGABUDMJPJRA-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.59
Rot. Bonds5

About 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713846) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713846
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCN(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C14H18FN3O4S/c1-17(2)9-13(19)16-10-3-5-11(6-4-10)18-8-12(7-14(18)20)23(15,21)22/h3-6,12H,7-9H2,1-2H3,(H,16,19)
InChIKeyLCBGABUDMJPJRA-UHFFFAOYSA-N
XLogP0.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713559
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
4-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]butanoic acid
CID 168715999
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
1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714210

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713846) is 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CN(C)CC(=O)Nc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LCBGABUDMJPJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-17(2)9-13(19)16-10-3-5-11(6-4-10)18-8-12(7-14(18)20)23(15,21)22/h3-6,12H,7-9H2,1-2H3,(H,16,19).
What are the key properties of 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 343.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).