[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate

C26H34FN3O4S — CID 58639776

IUPAC[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC[C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-2-14-28-15-17-29(18-16-28)26(31)34-20-23-10-7-13-25(21-8-6-9-22(27)19-21)30(23)35(32,33)24-11-4-3-5-12-24/h3-6,8-9,11-12,19,23,25H,2,7,10,13-18,20H2,1H3/t23-,25+/m1/s1
InChIKeyDWFUUHVPNFITBH-NOZRDPDXSA-N
MW503.64 g/mol
LogP4.27
Rot. Bonds7

About [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate

[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate (PubChem CID 58639776) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
PubChem CID58639776
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC Name[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC[C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H34FN3O4S/c1-2-14-28-15-17-29(18-16-28)26(31)34-20-23-10-7-13-25(21-8-6-9-22(27)19-21)30(23)35(32,33)24-11-4-3-5-12-24/h3-6,8-9,11-12,19,23,25H,2,7,10,13-18,20H2,1H3/t23-,25+/m1/s1
InChIKeyDWFUUHVPNFITBH-NOZRDPDXSA-N
XLogP4.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate (CID 58639776) is [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)OC[C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?
The InChIKey is DWFUUHVPNFITBH-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-2-14-28-15-17-29(18-16-28)26(31)34-20-23-10-7-13-25(21-8-6-9-22(27)19-21)30(23)35(32,33)24-11-4-3-5-12-24/h3-6,8-9,11-12,19,23,25H,2,7,10,13-18,20H2,1H3/t23-,25+/m1/s1.
What are the key properties of [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate?
[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 58639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).