[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

C25H29FN2O6S — CID 122420648

IUPAC[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
SMILESCCN1CCCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2OC(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C25H29FN2O6S/c1-2-28-9-3-4-15(13-28)10-16-11-18(26)5-8-22(16)35(31,32)27-21-7-6-19-20-12-17(20)14-33-23(19)24(21)34-25(29)30/h5-8,11,15,17,20,27H,2-4,9-10,12-14H2,1H3,(H,29,30)/t15?,17-,20-/m0/s1
InChIKeySKRJYVYQDUCSIM-LXKGCQHHSA-N
MW504.58 g/mol
LogP4.45
Rot. Bonds7

About [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate

[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (PubChem CID 122420648) has the molecular formula C25H29FN2O6S and a molecular weight of 504.58 g/mol. Its IUPAC name is [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
PubChem CID122420648
Molecular FormulaC25H29FN2O6S
Molecular Weight504.58 g/mol
Exact Mass504.17
IUPAC Name[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
SMILESCCN1CCCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2OC(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C25H29FN2O6S/c1-2-28-9-3-4-15(13-28)10-16-11-18(26)5-8-22(16)35(31,32)27-21-7-6-19-20-12-17(20)14-33-23(19)24(21)34-25(29)30/h5-8,11,15,17,20,27H,2-4,9-10,12-14H2,1H3,(H,29,30)/t15?,17-,20-/m0/s1
InChIKeySKRJYVYQDUCSIM-LXKGCQHHSA-N
XLogP4.45
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?
The IUPAC name of [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate (CID 122420648) is [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate.
What is the SMILES notation for [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?
The canonical SMILES for [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is CCN1CCCC(Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2OC(=O)O)OC[C@@H]2C[C@H]32)C1.
What is the InChIKey of [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?
The InChIKey is SKRJYVYQDUCSIM-LXKGCQHHSA-N. The full InChI is InChI=1S/C25H29FN2O6S/c1-2-28-9-3-4-15(13-28)10-16-11-18(26)5-8-22(16)35(31,32)27-21-7-6-19-20-12-17(20)14-33-23(19)24(21)34-25(29)30/h5-8,11,15,17,20,27H,2-4,9-10,12-14H2,1H3,(H,29,30)/t15?,17-,20-/m0/s1.
What are the key properties of [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate?
[(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate has a molecular weight of 504.58 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,7bS)-5-[[2-[(1-ethylpiperidin-3-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate is sourced from PubChem (CID 122420648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).