N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide

C25H33FN2O6S — CID 126763751

IUPACN-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(O)O)OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C25H33FN2O6S/c1-3-28(4-2)12-5-6-16-14-17(26)7-10-22(16)35(31,32)27-20-9-8-19-18-11-13-33-21(18)15-34-24(19)23(20)25(29)30/h7-10,14,18,21,25,27,29-30H,3-6,11-13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyOZGYPLQZYJHIRS-GHTZIAJQSA-N
MW508.61 g/mol
LogP3.15
Rot. Bonds10

About N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide

N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide (PubChem CID 126763751) has the molecular formula C25H33FN2O6S and a molecular weight of 508.61 g/mol. Its IUPAC name is N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
PubChem CID126763751
Molecular FormulaC25H33FN2O6S
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC NameN-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(O)O)OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C25H33FN2O6S/c1-3-28(4-2)12-5-6-16-14-17(26)7-10-22(16)35(31,32)27-20-9-8-19-18-11-13-33-21(18)15-34-24(19)23(20)25(29)30/h7-10,14,18,21,25,27,29-30H,3-6,11-13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyOZGYPLQZYJHIRS-GHTZIAJQSA-N
XLogP3.15
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide (CID 126763751) is N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide is CCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(O)O)OC[C@H]1OCC[C@@H]21.
What is the InChIKey of N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
The InChIKey is OZGYPLQZYJHIRS-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H33FN2O6S/c1-3-28(4-2)12-5-6-16-14-17(26)7-10-22(16)35(31,32)27-20-9-8-19-18-11-13-33-21(18)15-34-24(19)23(20)25(29)30/h7-10,14,18,21,25,27,29-30H,3-6,11-13,15H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide?
N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide has a molecular weight of 508.61 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 126763751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).