(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H27N3O4S — CID 51663544

IUPAC(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)/C=C\c3ccccc3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C23H27N3O4S/c27-22-20-18-6-7-19(16-18)21(20)23(28)26(22)14-11-24-9-12-25(13-10-24)31(29,30)15-8-17-4-2-1-3-5-17/h1-8,15,18-21H,9-14,16H2/b15-8-/t18-,19+,20-,21-/m0/s1
InChIKeyCZWYSKQUGLIDLE-GQAARTMKSA-N
MW441.55 g/mol
LogP1.41
Rot. Bonds6

About (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 51663544) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID51663544
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)/C=C\c3ccccc3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C23H27N3O4S/c27-22-20-18-6-7-19(16-18)21(20)23(28)26(22)14-11-24-9-12-25(13-10-24)31(29,30)15-8-17-4-2-1-3-5-17/h1-8,15,18-21H,9-14,16H2/b15-8-/t18-,19+,20-,21-/m0/s1
InChIKeyCZWYSKQUGLIDLE-GQAARTMKSA-N
XLogP1.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7S)-4-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551124
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551128
(1R,2S,6R,7R)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389432
3-[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34181421
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25266539
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
(1R,2S,6R,7R)-4-(2-piperazin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375679
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 51663544) is (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)/C=C\c3ccccc3)CC1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CZWYSKQUGLIDLE-GQAARTMKSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-22-20-18-6-7-19(16-18)21(20)23(28)26(22)14-11-24-9-12-25(13-10-24)31(29,30)15-8-17-4-2-1-3-5-17/h1-8,15,18-21H,9-14,16H2/b15-8-/t18-,19+,20-,21-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 441.55 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 51663544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).