2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid

C17H15ClFNO4S — CID 99702645

IUPAC2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC[C@@H](c3ccccc3)C2)cc(F)c1Cl
InChIInChI=1S/C17H15ClFNO4S/c18-16-14(17(21)22)8-13(9-15(16)19)25(23,24)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,21,22)/t12-/m1/s1
InChIKeyVIVZOZLWSMUADR-GFCCVEGCSA-N
MW383.83 g/mol
LogP3.36
Rot. Bonds4

About 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid

2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 99702645) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID99702645
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CC[C@@H](c3ccccc3)C2)cc(F)c1Cl
InChIInChI=1S/C17H15ClFNO4S/c18-16-14(17(21)22)8-13(9-15(16)19)25(23,24)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,21,22)/t12-/m1/s1
InChIKeyVIVZOZLWSMUADR-GFCCVEGCSA-N
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
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CID 81451741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid (CID 99702645) is 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CC[C@@H](c3ccccc3)C2)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is VIVZOZLWSMUADR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c18-16-14(17(21)22)8-13(9-15(16)19)25(23,24)20-7-6-12(10-20)11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10H2,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid?
2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 383.83 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 99702645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).