(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C19H23FN2O5S — CID 51012756

IUPAC(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H23FN2O5S/c20-14-3-5-15(6-4-14)28(26,27)22-9-7-21(8-10-22)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13-,16-,17+/m0/s1
InChIKeyQKPRYFGJUWCWLW-MGBSGCIJSA-N
MW410.47 g/mol
LogP1.41
Rot. Bonds4

About (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51012756) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51012756
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H23FN2O5S/c20-14-3-5-15(6-4-14)28(26,27)22-9-7-21(8-10-22)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13-,16-,17+/m0/s1
InChIKeyQKPRYFGJUWCWLW-MGBSGCIJSA-N
XLogP1.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17377415
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140427
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51012756) is (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QKPRYFGJUWCWLW-MGBSGCIJSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c20-14-3-5-15(6-4-14)28(26,27)22-9-7-21(8-10-22)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13-,16-,17+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51012756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).