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

C23H30N2O5S — CID 124716449

IUPAC(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCc1ccc(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/C23H30N2O5S/c1-2-3-4-16-5-9-19(10-6-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-7-8-18(15-17)21(20)23(27)28/h5-10,17-18,20-21H,2-4,11-15H2,1H3,(H,27,28)/t17-,18-,20+,21+/m0/s1
InChIKeySDEYBRLBUGGYPZ-FMWKFLBASA-N
MW446.57 g/mol
LogP2.38
Rot. Bonds7

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

(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124716449) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124716449
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCc1ccc(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/C23H30N2O5S/c1-2-3-4-16-5-9-19(10-6-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-7-8-18(15-17)21(20)23(27)28/h5-10,17-18,20-21H,2-4,11-15H2,1H3,(H,27,28)/t17-,18-,20+,21+/m0/s1
InChIKeySDEYBRLBUGGYPZ-FMWKFLBASA-N
XLogP2.38
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124716449) is (1R,2R,3R,4R)-3-[4-(4-butylphenyl)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-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCc1ccc(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-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SDEYBRLBUGGYPZ-FMWKFLBASA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-2-3-4-16-5-9-19(10-6-16)31(29,30)25-13-11-24(12-14-25)22(26)20-17-7-8-18(15-17)21(20)23(27)28/h5-10,17-18,20-21H,2-4,11-15H2,1H3,(H,27,28)/t17-,18-,20+,21+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[4-(4-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of 2.38, 7 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-butylphenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124716449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).