(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

C25H29FN2O6S — CID 70984079

IUPAC(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CCCN2CCCC2)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C25H29FN2O6S/c26-17-5-8-22(16(14-17)4-3-12-28-10-1-2-11-28)35(31,32)27-20-7-6-19-18-9-13-33-21(18)15-34-24(19)23(20)25(29)30/h5-8,14,18,21,27H,1-4,9-13,15H2,(H,29,30)/t18-,21+/m0/s1
InChIKeyDNBUYFDQZZNHHC-GHTZIAJQSA-N
MW504.58 g/mol
LogP3.62
Rot. Bonds8

About (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid

(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (PubChem CID 70984079) has the molecular formula C25H29FN2O6S and a molecular weight of 504.58 g/mol. Its IUPAC name is (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
PubChem CID70984079
Molecular FormulaC25H29FN2O6S
Molecular Weight504.58 g/mol
Exact Mass504.17
IUPAC Name(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CCCN2CCCC2)ccc2c1OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C25H29FN2O6S/c26-17-5-8-22(16(14-17)4-3-12-28-10-1-2-11-28)35(31,32)27-20-7-6-19-18-9-13-33-21(18)15-34-24(19)23(20)25(29)30/h5-8,14,18,21,27H,1-4,9-13,15H2,(H,29,30)/t18-,21+/m0/s1
InChIKeyDNBUYFDQZZNHHC-GHTZIAJQSA-N
XLogP3.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The IUPAC name of (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid (CID 70984079) is (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The canonical SMILES for (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CCCN2CCCC2)ccc2c1OC[C@H]1OCC[C@@H]21.
What is the InChIKey of (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
The InChIKey is DNBUYFDQZZNHHC-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H29FN2O6S/c26-17-5-8-22(16(14-17)4-3-12-28-10-1-2-11-28)35(31,32)27-20-7-6-19-18-9-13-33-21(18)15-34-24(19)23(20)25(29)30/h5-8,14,18,21,27H,1-4,9-13,15H2,(H,29,30)/t18-,21+/m0/s1.
What are the key properties of (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid?
(3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid has a molecular weight of 504.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-7-[[4-fluoro-2-(3-pyrrolidin-1-ylpropyl)phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid is sourced from PubChem (CID 70984079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).