(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid

C17H15F2NO6S2 — CID 92570174

IUPAC(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO6S2/c18-11-1-5-13(6-2-11)27(23,24)16-10-20(9-15(16)17(21)22)28(25,26)14-7-3-12(19)4-8-14/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyPFJHKEMSQGIAKG-HZPDHXFCSA-N
MW431.44 g/mol
LogP1.51
Rot. Bonds5

About (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid

(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 92570174) has the molecular formula C17H15F2NO6S2 and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid
PubChem CID92570174
Molecular FormulaC17H15F2NO6S2
Molecular Weight431.44 g/mol
Exact Mass431.03
IUPAC Name(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO6S2/c18-11-1-5-13(6-2-11)27(23,24)16-10-20(9-15(16)17(21)22)28(25,26)14-7-3-12(19)4-8-14/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1
InChIKeyPFJHKEMSQGIAKG-HZPDHXFCSA-N
XLogP1.51
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 92574921
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
N-[4-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonylphenyl]acetamide
CID 90593215
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
(3R)-3-(benzenesulfonyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 97354919
benzyl-[1-(4-fluorophenyl)sulfonylazetidin-3-yl]carbamic acid
CID 18767815
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid (CID 92570174) is (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PFJHKEMSQGIAKG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15F2NO6S2/c18-11-1-5-13(6-2-11)27(23,24)16-10-20(9-15(16)17(21)22)28(25,26)14-7-3-12(19)4-8-14/h1-8,15-16H,9-10H2,(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1,4-bis[(4-fluorophenyl)sulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 92570174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).