(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

C23H34N2O4S — CID 32866284

IUPAC(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)[C@@H]1C2
InChIInChI=1S/C23H34N2O4S/c1-23(2)19-9-8-18(22(23)14-19)16-29-17-20(26)15-24-10-12-25(13-11-24)30(27,28)21-6-4-3-5-7-21/h3-8,19-20,22,26H,9-17H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyVXYHEQRLQJPEOZ-VWPQPMDRSA-N
MW434.60 g/mol
LogP2.36
Rot. Bonds8

About (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (PubChem CID 32866284) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
PubChem CID32866284
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
SMILESCC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)[C@@H]1C2
InChIInChI=1S/C23H34N2O4S/c1-23(2)19-9-8-18(22(23)14-19)16-29-17-20(26)15-24-10-12-25(13-11-24)30(27,28)21-6-4-3-5-7-21/h3-8,19-20,22,26H,9-17H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyVXYHEQRLQJPEOZ-VWPQPMDRSA-N
XLogP2.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 78782768
ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
CID 2997994
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
CID 110882493
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725436
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-ol
CID 129419971
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2998945
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (CID 32866284) is (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is CC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(S(=O)(=O)c4ccccc4)CC3)[C@@H]1C2.
What is the InChIKey of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
The InChIKey is VXYHEQRLQJPEOZ-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-23(2)19-9-8-18(22(23)14-19)16-29-17-20(26)15-24-10-12-25(13-11-24)30(27,28)21-6-4-3-5-7-21/h3-8,19-20,22,26H,9-17H2,1-2H3/t19-,20+,22-/m0/s1.
What are the key properties of (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol has a molecular weight of 434.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is sourced from PubChem (CID 32866284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).