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

C21H26N2O5S — CID 18557652

IUPAC(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)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)cc1C
InChIInChI=1S/C21H26N2O5S/c1-13-3-6-17(11-14(13)2)29(27,28)23-9-7-22(8-10-23)20(24)18-15-4-5-16(12-15)19(18)21(25)26/h3-6,11,15-16,18-19H,7-10,12H2,1-2H3,(H,25,26)/t15-,16-,18-,19+/m1/s1
InChIKeyODCHDDDWJGNJAS-RWQQGDIJSA-N
MW418.52 g/mol
LogP1.66
Rot. Bonds4

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

(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 18557652) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID18557652
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)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)cc1C
InChIInChI=1S/C21H26N2O5S/c1-13-3-6-17(11-14(13)2)29(27,28)23-9-7-22(8-10-23)20(24)18-15-4-5-16(12-15)19(18)21(25)26/h3-6,11,15-16,18-19H,7-10,12H2,1-2H3,(H,25,26)/t15-,16-,18-,19+/m1/s1
InChIKeyODCHDDDWJGNJAS-RWQQGDIJSA-N
XLogP1.66
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715523
(1S,6R)-6-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27527252
(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716449
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42908208
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
(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
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
2-adamantyl-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46532239

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 18557652) is (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)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)cc1C.
What is the InChIKey of (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ODCHDDDWJGNJAS-RWQQGDIJSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13-3-6-17(11-14(13)2)29(27,28)23-9-7-22(8-10-23)20(24)18-15-4-5-16(12-15)19(18)21(25)26/h3-6,11,15-16,18-19H,7-10,12H2,1-2H3,(H,25,26)/t15-,16-,18-,19+/m1/s1.
What are the key properties of (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 18557652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).