5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid

C26H25F2NO6S — CID 18188633

IUPAC5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C26H25F2NO6S/c27-26(28)35-22-6-3-5-21-24(22)19-13-10-17(15-36(29,32)33)14-20(19)25(34-21)18-11-8-16(9-12-18)4-1-2-7-23(30)31/h3,5-6,8-14,25-26H,1-2,4,7,15H2,(H,30,31)(H2,29,32,33)
InChIKeyIEWKTAQDIBTSIZ-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.02
Rot. Bonds10

About 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid

5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid (PubChem CID 18188633) has the molecular formula C26H25F2NO6S and a molecular weight of 517.55 g/mol. Its IUPAC name is 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid
PubChem CID18188633
Molecular FormulaC26H25F2NO6S
Molecular Weight517.55 g/mol
Exact Mass517.14
IUPAC Name5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C26H25F2NO6S/c27-26(28)35-22-6-3-5-21-24(22)19-13-10-17(15-36(29,32)33)14-20(19)25(34-21)18-11-8-16(9-12-18)4-1-2-7-23(30)31/h3,5-6,8-14,25-26H,1-2,4,7,15H2,(H,30,31)(H2,29,32,33)
InChIKeyIEWKTAQDIBTSIZ-UHFFFAOYSA-N
XLogP5.02
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid (CID 18188633) is 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid?
The InChIKey is IEWKTAQDIBTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO6S/c27-26(28)35-22-6-3-5-21-24(22)19-13-10-17(15-36(29,32)33)14-20(19)25(34-21)18-11-8-16(9-12-18)4-1-2-7-23(30)31/h3,5-6,8-14,25-26H,1-2,4,7,15H2,(H,30,31)(H2,29,32,33).
What are the key properties of 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid?
5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid has a molecular weight of 517.55 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]pentanoic acid is sourced from PubChem (CID 18188633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).