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

C25H23F2NO6S — CID 18188602

IUPAC4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C25H23F2NO6S/c26-25(27)34-21-5-2-4-20-23(21)18-12-9-16(14-35(28,31)32)13-19(18)24(33-20)17-10-7-15(8-11-17)3-1-6-22(29)30/h2,4-5,7-13,24-25H,1,3,6,14H2,(H,29,30)(H2,28,31,32)
InChIKeyKGCGQSXDPNTGNR-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.63
Rot. Bonds9

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

4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid (PubChem CID 18188602) has the molecular formula C25H23F2NO6S and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid
PubChem CID18188602
Molecular FormulaC25H23F2NO6S
Molecular Weight503.52 g/mol
Exact Mass503.12
IUPAC Name4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C25H23F2NO6S/c26-25(27)34-21-5-2-4-20-23(21)18-12-9-16(14-35(28,31)32)13-19(18)24(33-20)17-10-7-15(8-11-17)3-1-6-22(29)30/h2,4-5,7-13,24-25H,1,3,6,14H2,(H,29,30)(H2,28,31,32)
InChIKeyKGCGQSXDPNTGNR-UHFFFAOYSA-N
XLogP4.63
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid (CID 18188602) is 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(CCCC(=O)O)cc1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid?
The InChIKey is KGCGQSXDPNTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO6S/c26-25(27)34-21-5-2-4-20-23(21)18-12-9-16(14-35(28,31)32)13-19(18)24(33-20)17-10-7-15(8-11-17)3-1-6-22(29)30/h2,4-5,7-13,24-25H,1,3,6,14H2,(H,29,30)(H2,28,31,32).
What are the key properties of 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid?
4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid has a molecular weight of 503.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(difluoromethoxy)-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]butanoic acid is sourced from PubChem (CID 18188602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).