1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H17FN2O5S — CID 119259421

IUPAC1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H17FN2O5S/c1-8-5-10(6-11(9(8)2)23(16,21)22)12(18)17-4-3-14(15,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyYENALAONHSVFHE-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.59
Rot. Bonds3

About 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259421) has the molecular formula C14H17FN2O5S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259421
Molecular FormulaC14H17FN2O5S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H17FN2O5S/c1-8-5-10(6-11(9(8)2)23(16,21)22)12(18)17-4-3-14(15,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)(H2,16,21,22)
InChIKeyYENALAONHSVFHE-UHFFFAOYSA-N
XLogP0.59
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
3-fluoro-1-(5-sulfamoylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259509
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
5-[4-[(dimethylamino)methyl]-4-methoxypiperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 163318137
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119412777
5-(2,2-dimethylpyrrolidine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 65387902
5-(2,6-dimethylmorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 86977784
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid
CID 119239894
2-fluoro-3-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 65373779

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259421) is 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(F)(C(=O)O)C2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is YENALAONHSVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5S/c1-8-5-10(6-11(9(8)2)23(16,21)22)12(18)17-4-3-14(15,7-17)13(19)20/h5-6H,3-4,7H2,1-2H3,(H,19,20)(H2,16,21,22).
What are the key properties of 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).