(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H24N2O5S — CID 124715523

IUPAC(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-2-6-16(7-3-13)28(26,27)22-10-8-21(9-11-22)19(23)17-14-4-5-15(12-14)18(17)20(24)25/h2-7,14-15,17-18H,8-12H2,1H3,(H,24,25)/t14-,15-,17+,18+/m0/s1
InChIKeyOZAOTQSMMFBQNS-CWLKWCNXSA-N
MW404.49 g/mol
LogP1.35
Rot. Bonds4

About (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124715523) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124715523
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-13-2-6-16(7-3-13)28(26,27)22-10-8-21(9-11-22)19(23)17-14-4-5-15(12-14)18(17)20(24)25/h2-7,14-15,17-18H,8-12H2,1H3,(H,24,25)/t14-,15-,17+,18+/m0/s1
InChIKeyOZAOTQSMMFBQNS-CWLKWCNXSA-N
XLogP1.35
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic 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

(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557652
(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716449
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239
(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98337222
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17377415
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124715523) is (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@H]3C4)CC2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OZAOTQSMMFBQNS-CWLKWCNXSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-2-6-16(7-3-13)28(26,27)22-10-8-21(9-11-22)19(23)17-14-4-5-15(12-14)18(17)20(24)25/h2-7,14-15,17-18H,8-12H2,1H3,(H,24,25)/t14-,15-,17+,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124715523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).