5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

C15H21FN2O4S — CID 124683086

IUPAC5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESCCN(CC)[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H21FN2O4S/c1-3-17(4-2)11-7-8-18(10-11)23(21,22)12-5-6-14(16)13(9-12)15(19)20/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyIJYRGSDYHAYMEP-LLVKDONJSA-N
MW344.41 g/mol
LogP1.63
Rot. Bonds6

About 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 124683086) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID124683086
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESCCN(CC)[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H21FN2O4S/c1-3-17(4-2)11-7-8-18(10-11)23(21,22)12-5-6-14(16)13(9-12)15(19)20/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyIJYRGSDYHAYMEP-LLVKDONJSA-N
XLogP1.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-amino-3-fluorophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 82846137
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylic acid
CID 63168236
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
N,N-diethyl-1-(2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 63169136
2-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 63164658
5-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 129356264
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 124683086) is 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is CCN(CC)[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is IJYRGSDYHAYMEP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-3-17(4-2)11-7-8-18(10-11)23(21,22)12-5-6-14(16)13(9-12)15(19)20/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 344.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 124683086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).