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

C17H19ClN2O5S2 — CID 98337222

IUPAC(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H19ClN2O5S2/c18-12-3-4-13(26-12)27(24,25)20-7-5-19(6-8-20)16(21)14-10-1-2-11(9-10)15(14)17(22)23/h1-4,10-11,14-15H,5-9H2,(H,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyFAPJLWGAGCABTC-JLUCKKNBSA-N
MW430.94 g/mol
LogP1.76
Rot. Bonds4

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

(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98337222) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98337222
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC Name(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H19ClN2O5S2/c18-12-3-4-13(26-12)27(24,25)20-7-5-19(6-8-20)16(21)14-10-1-2-11(9-10)15(14)17(22)23/h1-4,10-11,14-15H,5-9H2,(H,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyFAPJLWGAGCABTC-JLUCKKNBSA-N
XLogP1.76
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18557652
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119685119
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513
(1-benzylpiperidin-3-yl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 55986696
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716449
(1R,2S,3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922394
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (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) is (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FAPJLWGAGCABTC-JLUCKKNBSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c18-12-3-4-13(26-12)27(24,25)20-7-5-19(6-8-20)16(21)14-10-1-2-11(9-10)15(14)17(22)23/h1-4,10-11,14-15H,5-9H2,(H,22,23)/t10-,11+,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 430.94 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98337222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).